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

• ChemBase编号: 379866
• 分子式: C23H22ClN3O
• 平均质量: 391.89328
• 单一同位素质量: 391.14514002
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CCC(C#N)CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC(CC1)C#N)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClN3O/c1-28-21-7-4-18-12-19(15-27-10-8-16(14-25)9-11-27)23(26-22(18)13-21)17-2-5-20(24)6-3-17/h2-7,12-13,16H,8-11,15H2,1H3
• InChIKey: IQKGXHNDXXCMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.937142
• LogD (pH = 7.4): 3.7072332
• Log P: 4.682806
• 摩尔折射率: 111.9154 cm^3
• 极化性: 45.851696 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.8
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4