1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 552084
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CCC(C#N)CC1)c1cc(ccc1)C
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc2c(OC)ccc(c2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C25H27N3O2/c1-17-5-4-6-19(13-17)24-20(16-28-11-9-18(15-26)10-12-28)14-21-22(29-2)7-8-23(30-3)25(21)27-24/h4-8,13-14,18H,9-12,16H2,1-3H3
• InChIKey: ZTTGBMKGNUBGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)-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): 1.821899
• LogD (pH = 7.4): 3.5958176
• Log P: 4.434511
• 摩尔折射率: 118.615 cm^3
• 极化性: 48.30774 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: 3.92
• LOG S: -4.73
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5