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

• ChemBase编号: 565567
• 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)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C14H22N4O3/c1-10(2)16-13(21)17-6-4-14(5-7-17,12(19)20)18-9-11(3)8-15-18/h8-10H,4-7H2,1-3H3,(H,16,21)(H,19,20)
• InChIKey: ZAKCMOVBLRYWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(isopropylcarbamoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(isopropylamino)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9586594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0173091
• LogD (pH = 7.4): -2.6477375
• Log P: 0.5378717
• 摩尔折射率: 88.5901 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.45
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3