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

• ChemBase编号: 830922
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)10-16-12-24(22-21-16)17-6-8-23(9-7-17)19(26)18(11-14(3)4)20-15(5)25/h12-14,17-18H,6-11H2,1-5H3,(H,20,25)/t18-/m0/s1
• InChIKey: GMQVTENKAZNREP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5550109
• LogD (pH = 7.4): 1.5550131
• Log P: 1.5550154
• 摩尔折射率: 112.3797 cm^3
• 极化性: 39.19431 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: 1.34
• LOG S: -2.99
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7