1-(cyclohex-3-ene-1-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 419160
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)C1CCC=CC1
• InChI: InChI=1S/C17H23N3O3/c1-13-18-9-12-20(13)17(16(22)23)7-10-19(11-8-17)15(21)14-5-3-2-4-6-14/h2-3,9,12,14H,4-8,10-11H2,1H3,(H,22,23)
• InChIKey: OYSTWMNEFWRYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8973267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3861228
• LogD (pH = 7.4): -0.73262155
• Log P: -0.4050089
• 摩尔折射率: 86.5157 cm^3
• 极化性: 32.90041 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.33
• LOG S: -2.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3