1-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-6-methylquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 565465
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)COC)N1CC(O)CCC1
• Canonical SMILES: COCC1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C23H33N3O2/c1-17-5-6-22-19(12-17)13-20(14-25-10-7-18(8-11-25)16-28-2)23(24-22)26-9-3-4-21(27)15-26/h5-6,12-13,18,21,27H,3-4,7-11,14-16H2,1-2H3
• InChIKey: YCPWLTMEYJKUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-6-methyl-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48578215
• LogD (pH = 7.4): 2.2141485
• Log P: 3.4854693
• 摩尔折射率: 115.1023 cm^3
• 极化性: 45.180634 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 0.99
• LOG S: -1.83
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5