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

• ChemBase编号: 587585
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(C2CCN(Cc3nc(C(=O)O)ccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c1-12-18-8-5-15(19-12)13-6-9-21(10-7-13)11-14-3-2-4-16(20-14)17(22)23/h2-5,8,13H,6-7,9-11H2,1H3,(H,22,23)
• InChIKey: FGPCMZNTYRSMEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4249387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0820333
• LogD (pH = 7.4): -1.3197458
• Log P: -1.0854771
• 摩尔折射率: 86.4822 cm^3
• 极化性: 33.106068 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: -0.75
• LOG S: -0.84
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4