N-({1-cyclohexyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)acetamide

• ChemBase编号: 770230
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)C1CCCCC1)CNC(=O)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CNC(=O)C)C1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-14(24)19-13-18-20-17(12-15-8-10-22(2)11-9-15)21-23(18)16-6-4-3-5-7-16/h15-16H,3-13H2,1-2H3,(H,19,24)
• InChIKey: SXJSYYFRHQOOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5402797
• LogD (pH = 7.4): 0.14730261
• Log P: 1.6732082
• 摩尔折射率: 107.3197 cm^3
• 极化性: 36.83717 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: 1.44
• LOG S: -2.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5