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3-(3-chloro-4-methylphenyl)-1-[4-[4-[2-(3-methylphenyl)acetyl]piperaz

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摘 要: 3-(3-chloro-4-methylphenyl)-1-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-,1-yl]phenyl]urea,Canonical SMILES: CC1=CC(=CC=C1)CC(=O)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C)Cl,InChI: InChI=1/C27H29ClN4O2/c1-19-4-3-5-21(16-19)17-26(33)32-14-12-31(13
[Synonyms]

[Structure]
 3-(3-chloro-4-methylphenyl)-1-[4-[4-[2-(3-methylphenyl)acetyl]piperaz

[ Properties Computed from Structure]
Molecular Weight476.99776 [g/mol]
Molecular FormulaC27H29ClN4O2
XLogP4.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count3
Exact Mass476.197904
MonoIsotopic Mass476.197904
Topological Polar Surface Area64.7
Heavy Atom Count34
Formal Charge0
Complexity676
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: 3-(3-chloro-4-methylphenyl)-1-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-
1-yl]phenyl]urea
Canonical SMILES: CC1=CC(=CC=C1)CC(=O)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C)Cl
InChI: InChI=1/C27H29ClN4O2/c1-19-4-3-5-21(16-19)17-26(33)32-14-12-31(13-15-32)
24-10-8-22(9-11-24)29-27(34)30-23-7-6-20(2)25(28)18-23/h3-11,16,18H,
12-15,17H2,1-2H3,(H2,29,30,34)/f/h29-30H

 
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