(2S,3S)-2-amino-1-(4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylpentan-1-one

• ChemBase编号: 766768
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)[C@H](CC)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)[C@H]([C@H](CC)C)N
• InChI: InChI=1S/C16H29N5O2/c1-3-12(2)15(17)16(23)20-7-4-13(5-8-20)10-21-11-14(6-9-22)18-19-21/h11-13,15,22H,3-10,17H2,1-2H3/t12-,15-/m0/s1
• InChIKey: QVXJQHMWBNJEAP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-amino-1-(4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylpentan-1-one
• IUPAC传统名: (2S,3S)-2-amino-1-(4-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-3-methylpentan-1-one
• 别名: 2-[1-({1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4529152
• LogD (pH = 7.4): -0.8651386
• Log P: 0.2623644
• 摩尔折射率: 100.302 cm^3
• 极化性: 34.531643 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.21
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 7