2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 554475
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(nc(cc1O)CN1CCC(CN3CCCC3)(CC1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-4-5-19-18(12-16)20(25)13-17(22-19)14-23-10-6-21(26,7-11-23)15-24-8-2-3-9-24/h4-5,12-13,26H,2-3,6-11,14-15H2,1H3,(H,22,25)
• InChIKey: RYFIGKORUWGLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.8171835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5761096
• LogD (pH = 7.4): -0.24699613
• Log P: 1.1963376
• 摩尔折射率: 104.1959 cm^3
• 极化性: 41.803234 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.11
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4