1-[2-(benzyloxy)ethyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 346582
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c2c(cc(C3(CCN(CC3)CCOCc3ccccc3)O)cc2)ccc1C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)CCOCc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-19-7-8-21-17-22(9-10-23(21)25-19)24(27)11-13-26(14-12-24)15-16-28-18-20-5-3-2-4-6-20/h2-10,17,27H,11-16,18H2,1H3
• InChIKey: GOCGQSUXJNRNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzyloxy)ethyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(benzyloxy)ethyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[2-(benzyloxy)ethyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24232699
• LogD (pH = 7.4): 2.100386
• Log P: 3.1229932
• 摩尔折射率: 112.3835 cm^3
• 极化性: 45.196156 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.2
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6