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

• ChemBase编号: 636866
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCCC)CC1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C14H22N4O3/c1-3-6-15-13(21)17-7-4-14(5-8-17,12(19)20)18-10-11(2)9-16-18/h9-10H,3-8H2,1-2H3,(H,15,21)(H,19,20)
• InChIKey: XUBRGABHSLNGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(propylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(propylcarbamoyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(propylamino)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7968633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0700101
• LogD (pH = 7.4): -2.623976
• Log P: 0.6438191
• 摩尔折射率: 88.6953 cm^3
• 极化性: 29.518166 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: 1.47
• LOG S: -2.6
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4