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

• ChemBase编号: 659599
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)C(NC(=O)C)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1)NC(=O)C
• InChI: InChI=1S/C20H33N5O2/c1-3-7-18(21-15(2)26)20(27)24-12-10-17(11-13-24)25-14-19(22-23-25)16-8-5-4-6-9-16/h14,16-18H,3-13H2,1-2H3,(H,21,26)
• InChIKey: OBTNNBTYWSCDHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.558567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9493711
• LogD (pH = 7.4): 1.9493722
• Log P: 1.9493749
• 摩尔折射率: 115.2568 cm^3
• 极化性: 40.309002 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6