4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 712634
• 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)C2CC=CCC2)CC1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-19(2,3)16-9-12-23(21-16)20(18(25)26)10-13-22(14-11-20)17(24)15-7-5-4-6-8-15/h4-5,9,12,15H,6-8,10-11,13-14H2,1-3H3,(H,25,26)
• InChIKey: BLWATTCNVJCPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(cyclohex-3-en-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0540857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5677584
• LogD (pH = 7.4): -0.09469636
• Log P: 2.8991385
• 摩尔折射率: 111.4208 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4