1-(4-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 354232
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H29N3O4/c1-30-21-12-9-18(15-22(21)31-2)25-19-5-3-13-26(16-19)24(29)17-7-10-20(11-8-17)27-14-4-6-23(27)28/h7-12,15,19,25H,3-6,13-14,16H2,1-2H3
• InChIKey: OZQFKVWIKBTQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[4-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8412852
• LogD (pH = 7.4): 2.0218701
• Log P: 2.0247386
• Molar Refractivity: 120.2244 cm^3
• Polarizability: 45.252556 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.7
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4