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

• ChemBase编号: 557149
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1n(cc(n1)CCCC)C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C18H31N5O2/c1-5-6-7-15-12-23(21-20-15)16-8-10-22(11-9-16)18(25)17(13(2)3)19-14(4)24/h12-13,16-17H,5-11H2,1-4H3,(H,19,24)
• InChIKey: AFWPQNNFQXARCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.512764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3459455
• LogD (pH = 7.4): 1.345947
• Log P: 1.34595
• 摩尔折射率: 107.7541 cm^3
• 极化性: 37.357914 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7