N-(1-oxo-1-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pentan-2-yl)acetamide

• ChemBase编号: 674658
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1nc(cn1CC1CCN(C(=O)C(NC(=O)C)CCC)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)C(NC(=O)C)CCC
• InChI: InChI=1S/C18H31N5O2/c1-4-6-16-13-23(21-20-16)12-15-8-10-22(11-9-15)18(25)17(7-5-2)19-14(3)24/h13,15,17H,4-12H2,1-3H3,(H,19,24)
• InChIKey: ILPGCOFJBJBWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.669314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4415733
• LogD (pH = 7.4): 1.4415759
• Log P: 1.441578
• 摩尔折射率: 108.1005 cm^3
• 极化性: 37.280064 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8