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

• ChemBase编号: 357640
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(NC(=O)N2C(c3ccccc3)CCCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccc1)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(22-19-21-18(23-24-19)16-11-5-2-6-12-16)25-14-8-7-13-17(25)15-9-3-1-4-10-15/h1,3-4,9-10,16-17H,2,5-8,11-14H2,(H2,21,22,23,24,26)
• InChIKey: SYKLPBZWNCUQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 7.6673336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.923098
• LogD (pH = 7.4): 4.7449307
• Log P: 4.9259605
• 摩尔折射率: 103.9773 cm^3
• 极化性: 38.745564 Å^3

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 4.49
• LOG S: -5.61