7-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 377936
• 分子式: C31H32ClN3O3
• 平均质量: 530.05708
• 单一同位素质量: 529.21321958
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNC(c1ccc(cc1)Cl)c1ccccc1)CCN1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NCc1cc2cc3OCOc3cc2n(c1=O)CCN1CCCCC1
• InChI: InChI=1S/C31H32ClN3O3/c32-26-11-9-23(10-12-26)30(22-7-3-1-4-8-22)33-20-25-17-24-18-28-29(38-21-37-28)19-27(24)35(31(25)36)16-15-34-13-5-2-6-14-34/h1,3-4,7-12,17-19,30,33H,2,5-6,13-16,20-21H2
• InChIKey: AOXMIEVHXXMWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-5-[2-(piperidin-1-yl)ethyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-5-[2-(1-piperidinyl)ethyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92835367
• LogD (pH = 7.4): 4.374832
• Log P: 5.5066886
• 摩尔折射率: 150.5872 cm^3
• 极化性: 58.55503 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.16
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8