1-cyclohexyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 608600
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(n(nc1)C)CCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1ncnn1C
• InChI: InChI=1S/C17H29N5O/c1-21-16(19-13-20-21)7-10-18-17(23)14-8-11-22(12-9-14)15-5-3-2-4-6-15/h13-15H,2-12H2,1H3,(H,18,23)
• InChIKey: YYTGQZCYDMXBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.66736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2133598
• LogD (pH = 7.4): -1.3869152
• Log P: 1.2552768
• 摩尔折射率: 102.8196 cm^3
• 极化性: 35.078003 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5