4-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 386266
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C(n2cccc2)(C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)C(n1cccc1)(C)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-14-12-19-22(13-14)18(16(24)25)6-10-20(11-7-18)15(23)17(2,3)21-8-4-5-9-21/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: ZIFZJTYRIBITAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9326956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2740187
• LogD (pH = 7.4): -1.3455037
• Log P: 1.8540233
• 摩尔折射率: 104.2109 cm^3
• 极化性: 35.643017 Å^3
• 极化表面积: 80.36 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: 1
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4