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

• ChemBase编号: 321723
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(OC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COC1CCCN(C1)Cc1cc2ccc(cc2nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H28N2O2/c1-17-6-7-19-14-20(15-26-12-4-5-22(16-26)28-3)24(25-23(19)13-17)18-8-10-21(27-2)11-9-18/h6-11,13-14,22H,4-5,12,15-16H2,1-3H3
• InChIKey: RGHFPOIXVQMGBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6321877
• LogD (pH = 7.4): 3.1776776
• Log P: 4.879712
• 摩尔折射率: 113.0453 cm^3
• 极化性: 46.6771 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.21
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5