2-{4-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 362062
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(n(nc1c1ccncc1)C1CCCCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C20H28N6O/c21-18(27)14-25-12-8-16(9-13-25)20-23-19(15-6-10-22-11-7-15)24-26(20)17-4-2-1-3-5-17/h6-7,10-11,16-17H,1-5,8-9,12-14H2,(H2,21,27)
• InChIKey: WXHLJAPYEJPSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-[4-(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.840227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24792604
• LogD (pH = 7.4): 1.6793913
• Log P: 1.8556854
• 摩尔折射率: 126.4777 cm^3
• 极化性: 40.68956 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5