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

• ChemBase编号: 361433
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)C(NC(=O)C)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C)NC(=O)C
• InChI: InChI=1S/C18H31N5O2/c1-6-7-15(19-13(2)24)17(25)22-10-8-14(9-11-22)23-12-16(20-21-23)18(3,4)5/h12,14-15H,6-11H2,1-5H3,(H,19,24)
• InChIKey: KNIGRFNWSRCHNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.556244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6354057
• LogD (pH = 7.4): 1.6354064
• Log P: 1.6354091
• 摩尔折射率: 107.757 cm^3
• 极化性: 37.357033 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: 0.81
• LOG S: -2.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6