3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 397116
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)N(CCN(C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)10-11-24(3)15-6-5-9-25(14-15)21(27)18-13-22-19-8-7-16(28-4)12-17(19)20(18)26/h7-8,12-13,15H,5-6,9-11,14H2,1-4H3,(H,22,26)
• InChIKey: LKVTVAARYLQRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)-6-methoxy-1H-quinolin-4-one
• 别名: 3-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)-6-methoxy-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.7159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4524139
• LogD (pH = 7.4): 0.19820926
• Log P: 0.47567752
• 摩尔折射率: 112.4212 cm^3
• 极化性: 42.37821 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.94
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6