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

• ChemBase编号: 624468
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-chloro-3-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.23727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4253778
• LogD (pH = 7.4): 2.5131438
• Log P: 2.5200171
• 摩尔折射率: 102.0278 cm^3
• 极化性: 37.57728 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.95
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3