1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 335070
• 分子式: C24H24ClN3O2
• 平均质量: 421.91926
• 单一同位素质量: 421.1557047
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CCC(C#N)CC1)c1cc(Cl)ccc1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc2cc(OC)c(cc2nc1c1cccc(c1)Cl)OC
• InChI: InChI=1S/C24H24ClN3O2/c1-29-22-12-18-10-19(15-28-8-6-16(14-26)7-9-28)24(17-4-3-5-20(25)11-17)27-21(18)13-23(22)30-2/h3-5,10-13,16H,6-9,15H2,1-2H3
• InChIKey: KMEFVDXUCAFETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8647021
• LogD (pH = 7.4): 3.638719
• Log P: 4.5251346
• 摩尔折射率: 118.3786 cm^3
• 极化性: 48.34058 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.01
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5