4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[2-(cyclopent-2-en-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 859354
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)CC1CCC=C1
• InChI: InChI=1S/C20H29N3O3/c1-19(2,3)16-8-11-23(21-16)20(18(25)26)9-12-22(13-10-20)17(24)14-15-6-4-5-7-15/h4,6,8,11,15H,5,7,9-10,12-14H2,1-3H3,(H,25,26)
• InChIKey: QCLUQIFNXVUMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[2-(cyclopent-2-en-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[2-(cyclopent-2-en-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclopent-2-en-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9695573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2268324
• LogD (pH = 7.4): -0.40098366
• Log P: 2.634009
• 摩尔折射率: 111.3949 cm^3
• 极化性: 38.397705 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5