1-(1-phenylcyclohexanecarbonyl)-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 605188
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)C1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C20H26N4O/c25-19(24-13-7-8-16(14-24)18-21-15-22-23-18)20(11-5-2-6-12-20)17-9-3-1-4-10-17/h1,3-4,9-10,15-16H,2,5-8,11-14H2,(H,21,22,23)
• InChIKey: JJNMJKCPZUBQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-phenylcyclohexanecarbonyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-phenylcyclohexanecarbonyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(1-phenylcyclohexyl)carbonyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.861469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.689906
• LogD (pH = 7.4): 2.688788
• Log P: 2.690137
• 摩尔折射率: 99.3114 cm^3
• 极化性: 37.70269 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3