N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-phenylpiperidine-1-carboxamide

• ChemBase编号: 717693
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(NC(=O)N2CC(c3ccccc3)CCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(22-19-21-18(23-24-19)16-10-5-2-6-11-16)25-13-7-12-17(14-25)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H2,21,22,23,24,26)
• InChIKey: WCAHOODNYPVVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-3-phenylpiperidine-1-carboxamide
• 别名: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.668524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6746025
• LogD (pH = 7.4): 4.4968257
• Log P: 4.6774573
• 摩尔折射率: 104.2611 cm^3
• 极化性: 38.74762 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 4.49
• LOG S: -5.61
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3