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ASN 04261772,(4-Benzyl-piperazin-1-yl)-(2-ethyl-3,7,8-trimethyl-quinol

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摘 要:ASN 04261772,(4-Benzyl-piperazin-1-yl)-(2-ethyl-3,7,8-trimethyl-quinolin-4-yl)-methanone, (2-ethyl-3,7,,8-trimethylquinolin-4-yl)-[4-(phenylmethyl)piperazin-1-yl]methanone,Canonical SMILES: CCC1=C(C(=C2C=CC(=C(C2=N1)C)C)C(=O)N3CCN(CC3)CC4=CC=CC=C4)C,
[Synonyms]
ASN 04261772
(4-Benzyl-piperazin-1-yl)-(2-ethyl-3,7,8-trimethyl-quinolin-4-yl)-methanone

[Structure]
ASN 04261772,(4-Benzyl-piperazin-1-yl)-(2-ethyl-3,7,8-trimethyl-quinol

[ Properties Computed from Structure]
Molecular Weight401.54384 [g/mol]
Molecular FormulaC26H31N3O
XLogP4.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass401.246713
MonoIsotopic Mass401.246713
Topological Polar Surface Area36.4
Heavy Atom Count30
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2-ethyl-3,7,
8-trimethylquinolin-4-yl)-[4-(phenylmethyl)piperazin-1-yl]methanone
Canonical SMILES: CCC1=C(C(=C2C=CC(=C(C2=N1)C)C)C(=O)N3CCN(CC3)CC4=CC=CC=C4)C
InChI: InChI=1/C26H31N3O/c1-5-23-20(4)24(22-12-11-18(2)19(3)25(22)27-23)26(30)
29-15-13-28(14-16-29)17-21-9-7-6-8-10-21/h6-12H,5,13-17H2,1-4H3

 
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