3-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 756148
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-17(11-22(2)21-13)20-18(24)12-23-8-4-7-16(10-23)14-5-3-6-15(9-14)19(25)26/h3,5-6,9,11,16H,4,7-8,10,12H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: VXODLMAVUZPMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[(1,3-dimethylpyrazol-4-yl)carbamoyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.79149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9338895
• LogD (pH = 7.4): -1.2605823
• Log P: -0.9441646
• 摩尔折射率: 111.8097 cm^3
• 极化性: 37.405613 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5