2-{2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 515754
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c1-21-8-4-12(5-9-21)10-16-19-7-3-14(20-16)15-11-13(17(22)23)2-6-18-15/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,22,23)
• InChIKey: JAUCVWNBENDOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5933032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.995285
• LogD (pH = 7.4): -1.0005405
• Log P: -0.99260587
• 摩尔折射率: 87.1396 cm^3
• 极化性: 34.536278 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: 1.38
• LOG S: -2.66
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4