2-(3,4-dimethoxyphenyl)-3-[(4-methoxypiperidin-1-yl)methyl]-7-methylquinoline

• ChemBase编号: 519493
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCC(CC1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cc2ccc(cc2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H30N2O3/c1-17-5-6-18-14-20(16-27-11-9-21(28-2)10-12-27)25(26-22(18)13-17)19-7-8-23(29-3)24(15-19)30-4/h5-8,13-15,21H,9-12,16H2,1-4H3
• InChIKey: NBZZRUPTBXVSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-3-[(4-methoxypiperidin-1-yl)methyl]-7-methylquinoline
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-3-[(4-methoxypiperidin-1-yl)methyl]-7-methylquinoline
• 别名: 2-(3,4-dimethoxyphenyl)-3-[(4-methoxy-1-piperidinyl)methyl]-7-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9825653
• LogD (pH = 7.4): 2.4830432
• Log P: 4.264638
• 摩尔折射率: 119.7293 cm^3
• 极化性: 49.149082 Å^3
• 极化表面积: 43.82 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: 0
• Log P: 3.57
• LOG S: -4.2
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6