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

• ChemBase编号: 558467
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C19H33N5O2/c1-5-6-17-13-24(22-21-17)12-16-7-9-23(10-8-16)19(26)18(11-14(2)3)20-15(4)25/h13-14,16,18H,5-12H2,1-4H3,(H,20,25)/t18-/m0/s1
• InChIKey: KXWIRBWRKXJXLD-SFHVURJKSA-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)methyl]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)methyl]piperidin-1-yl}pentan-2-yl]acetamide
• 别名: N-[(1S)-3-methyl-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: 12.718739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7285923
• LogD (pH = 7.4): 1.7285951
• Log P: 1.728597
• 摩尔折射率: 112.6491 cm^3
• 极化性: 39.116287 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: 1.56
• LOG S: -3.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8