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

• ChemBase编号: 543020
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C(n2cccc2)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C)n1cccc1
• InChI: InChI=1S/C19H26N4O3/c1-3-6-16(21-9-4-5-10-21)17(24)22-11-7-19(8-12-22,18(25)26)23-14-15(2)13-20-23/h4-5,9-10,13-14,16H,3,6-8,11-12H2,1-2H3,(H,25,26)
• InChIKey: JVWQISVMRLTIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8507147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7282584
• LogD (pH = 7.4): -0.85338855
• Log P: 2.3883486
• 摩尔折射率: 108.6226 cm^3
• 极化性: 37.477768 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6