6-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 544076
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(C(=O)O)cccc1CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c1-12-9-18-11-19-16(12)13-5-7-21(8-6-13)10-14-3-2-4-15(20-14)17(22)23/h2-4,9,11,13H,5-8,10H2,1H3,(H,22,23)
• InChIKey: VZSKUAJOYDIIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3353577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8775591
• LogD (pH = 7.4): -1.14952
• Log P: -0.8791078
• 摩尔折射率: 86.899 cm^3
• 极化性: 33.10633 Å^3
• 极化表面积: 79.21 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: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -0.99
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4