5-chloro-3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 624468
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12-5-6-15(8-13(12)2)22-16-4-3-7-23(11-16)19(25)17-9-14(20)10-21-18(17)24/h5-6,8-10,16,22H,3-4,7,11H2,1-2H3,(H,21,24)
• InChIKey: ULIAYDLJBHTOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-chloro-3-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4253778
• LogD (pH = 7.4): 2.5131438
• Log P: 2.5200171
• Molar Refractivity: 102.0278 cm^3
• Polarizability: 37.57728 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.32
• LOG S: -2.95
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3