4-(4-methyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 572168
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2[nH]cc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1[nH]cc(c1)C)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-11-7-13(17-8-11)14(21)19-5-3-16(4-6-19,15(22)23)20-10-12(2)9-18-20/h7-10,17H,3-6H2,1-2H3,(H,22,23)
• InChIKey: PQZMNGMNPCRTMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6720874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59480417
• LogD (pH = 7.4): -2.0789313
• Log P: 1.1254327
• 摩尔折射率: 96.1973 cm^3
• 极化性: 31.700132 Å^3
• 极化表面积: 91.22 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: -0.33
• LOG S: -2.54
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3