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

• ChemBase编号: 656391
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1n(cc(n1)CCC)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C18H31N5O2/c1-5-6-15-12-23(21-20-15)16-7-9-22(10-8-16)18(25)17(11-13(2)3)19-14(4)24/h12-13,16-17H,5-11H2,1-4H3,(H,19,24)/t17-/m0/s1
• InChIKey: KXXAINJJOSVLSF-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2679918
• LogD (pH = 7.4): 1.2679939
• Log P: 1.2679963
• 摩尔折射率: 107.8311 cm^3
• 极化性: 37.357925 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