1-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 562323
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(C#N)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2ccc(cc2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H27N3O2/c1-17-6-7-19-12-21(16-28-10-4-5-18(14-26)15-28)25(27-22(19)11-17)20-8-9-23(29-2)24(13-20)30-3/h6-9,11-13,18H,4-5,10,15-16H2,1-3H3
• InChIKey: DJMKPBIYMAFENW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0305474
• LogD (pH = 7.4): 4.429367
• Log P: 4.590419
• 摩尔折射率: 118.461 cm^3
• 极化性: 48.299778 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: 3.31
• LOG S: -4.21
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5