1-methyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 502308
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cn1c(=O)c(CN2CCC(CC2)c2ccncc2)cc2c1cccc2
• InChI: InChI=1S/C21H23N3O/c1-23-20-5-3-2-4-18(20)14-19(21(23)25)15-24-12-8-17(9-13-24)16-6-10-22-11-7-16/h2-7,10-11,14,17H,8-9,12-13,15H2,1H3
• InChIKey: OSGSGEHWEBHFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[4-(4-pyridinyl)-1-piperidinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87237924
• LogD (pH = 7.4): 0.9278716
• Log P: 2.338251
• 摩尔折射率: 100.8824 cm^3
• 极化性: 38.473015 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3