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

• ChemBase编号: 567959
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C16H27N5O3/c1-11(2)8-15(17-12(3)23)16(24)20-6-4-14(5-7-20)21-9-13(10-22)18-19-21/h9,11,14-15,22H,4-8,10H2,1-3H3,(H,17,23)/t15-/m0/s1
• InChIKey: HYQSKLOSEHYTQV-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.537873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6943573
• LogD (pH = 7.4): -0.69435906
• Log P: -0.6943562
• 摩尔折射率: 100.3054 cm^3
• 极化性: 34.413982 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.75
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6