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

• ChemBase编号: 674504
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1cccc2c1[nH]c(=O)c(c2)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O/c1-15-5-4-6-16-13-17(20(24)21-19(15)16)14-22-11-7-18(8-12-22)23-9-2-3-10-23/h4-6,13,18H,2-3,7-12,14H2,1H3,(H,21,24)
• InChIKey: TVVUVYKELLUWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 8-methyl-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 极化性: 37.942398 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.699392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4200523
• LogD (pH = 7.4): -0.6766346
• Log P: 2.3666933
• 摩尔折射率: 101.1711 cm^3

Provided by Chembridge

• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.32