3-(4-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 456688
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-15-14(21)12-4-2-3-6-17(12)9-11-8-16-18(10-11)7-5-13(19)20/h8,10,12H,2-7,9H2,1H3,(H,15,21)(H,19,20)
• InChIKey: LOCNQJUHNSHVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[2-(methylcarbamoyl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-[4-({2-[(methylamino)carbonyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.633058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6487956
• LogD (pH = 7.4): -3.037196
• Log P: -2.652117
• 摩尔折射率: 88.9789 cm^3
• 极化性: 29.96224 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.73
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6