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5-chloro-7-[(S)-[4-(phenylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl],

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摘 要: 5-chloro-7-[(S)-[4-(phenylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl],quinolin-8-ol,Canonical SMILES: C1CN(CCC1CC2=CC=CC=C2)C(C3=CC=CC=N3)C4=CC(=C5C=CC=NC5=C4O)Cl,Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)[C@H](C3=CC=CC=N3)C4=CC(=C5C=CC=NC5=C4O)Cl,InChI
[Synonyms]

[Structure]
 5-chloro-7-[(S)-[4-(phenylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl],

[ Properties Computed from Structure]
Molecular Weight443.96784 [g/mol]
Molecular FormulaC27H26ClN3O
XLogP5.3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass443.17644
MonoIsotopic Mass443.17644
Topological Polar Surface Area49.3
Heavy Atom Count32
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-chloro-7-[(S)-[4-(phenylmethyl)piperidin-1-yl]-pyridin-2-ylmethyl]
quinolin-8-ol
Canonical SMILES: C1CN(CCC1CC2=CC=CC=C2)C(C3=CC=CC=N3)C4=CC(=C5C=CC=NC5=C4O)Cl
Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)[C@H](C3=CC=CC=N3)C4=CC(=C5C=CC=NC5=C4O)Cl
InChI: InChI=1/C27H26ClN3O/c28-23-18-22(27(32)25-21(23)9-6-14-30-25)26(24-10-4-
5-13-29-24)31-15-11-20(12-16-31)17-19-7-2-1-3-8-19/h1-10,13-14,18,20,26,
32H,11-12,15-17H2/t26-/m0/s1

 
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