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

• ChemBase编号: 390091
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(nc(cc2O)CN2CCC(CN3CCCC3)(CC2)O)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H28N4O3/c22-20(27)15-3-4-18-17(11-15)19(26)12-16(23-18)13-24-9-5-21(28,6-10-24)14-25-7-1-2-8-25/h3-4,11-12,28H,1-2,5-10,13-14H2,(H2,22,27)(H,23,26)
• InChIKey: IXOUDBAIEKMENX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458061
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1271358
• LogD (pH = 7.4): -2.1565738
• Log P: -0.36437365
• 摩尔折射率: 108.2331 cm^3
• 极化性: 42.846073 Å^3
• 极化表面积: 102.92 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: 6
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.71
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 5