4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-N-cyclohexylpiperidine-1-carboxamide

• ChemBase编号: 426395
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCC2)CC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(C)(C)C)NC1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-19(2,3)17-14-24(22-21-17)13-15-9-11-23(12-10-15)18(25)20-16-7-5-4-6-8-16/h14-16H,4-13H2,1-3H3,(H,20,25)
• InChIKey: OLTLGTVAIZTBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3548346
• LogD (pH = 7.4): 3.3548388
• Log P: 3.3548388
• 摩尔折射率: 110.7402 cm^3
• 极化性: 38.299534 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4