4-(4-methyl-1H-pyrazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 511075
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-10-18-20(11-12)16(15(21)22)4-7-19(8-5-16)14-3-6-17-13(2)9-14/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,21,22)
• InChIKey: RXSYGWLMQGSXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(2-methylpyridin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7665374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22318304
• LogD (pH = 7.4): -0.23723008
• Log P: -0.2269398
• 摩尔折射率: 94.5112 cm^3
• 极化性: 31.347717 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.39
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3