1-[(butan-2-yl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 745936
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NC(CC)C)CC1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C15H24N4O3/c1-4-12(3)17-14(22)18-7-5-15(6-8-18,13(20)21)19-10-11(2)9-16-19/h9-10,12H,4-8H2,1-3H3,(H,17,22)(H,20,21)
• InChIKey: MRDOOVCEUCEWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(butan-2-yl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[(sec-butyl)carbamoyl]piperidine-4-carboxylic acid
• 别名: 1-[(sec-butylamino)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8585865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5925422
• LogD (pH = 7.4): -2.177731
• Log P: 1.060394
• 摩尔折射率: 93.1141 cm^3
• 极化性: 31.347467 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.0
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4