3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 831723
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C24H26N2O2/c1-17-7-2-3-9-19(17)13-12-18-8-6-14-26(16-18)24(28)21-15-20-10-4-5-11-22(20)25-23(21)27/h2-5,7,9-11,15,18H,6,8,12-14,16H2,1H3,(H,25,27)
• InChIKey: DXIUDAIVDCMWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-quinolin-2-one
• 别名: 3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.77203
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.576496
• LogD (pH = 7.4): 4.5764947
• Log P: 4.5764966
• 摩尔折射率: 113.9209 cm^3
• 极化性: 42.653446 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.6
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4