(2S,3R)-3-hydroxy-2-{4-[2-(piperidin-1-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}butanoic acid

• ChemBase编号: 652420
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1(nnc(c1)c1cnc(nc1)N1CCCCC1)[C@H](C(=O)O)[C@H](O)C
• Canonical SMILES: C[C@H]([C@H](n1nnc(c1)c1cnc(nc1)N1CCCCC1)C(=O)O)O
• InChI: InChI=1S/C15H20N6O3/c1-10(22)13(14(23)24)21-9-12(18-19-21)11-7-16-15(17-8-11)20-5-3-2-4-6-20/h7-10,13,22H,2-6H2,1H3,(H,23,24)/t10-,13+/m1/s1
• InChIKey: XKRCJDXQMBRFEY-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-{4-[2-(piperidin-1-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}butanoic acid
• IUPAC传统名: (2S,3R)-3-hydroxy-2-{4-[2-(piperidin-1-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}butanoic acid
• 别名: (2S,3R)-3-hydroxy-2-[4-(2-piperidin-1-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 3.2519028
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1120542
• LogD (pH = 7.4): -2.2653215
• Log P: 0.8905505
• 摩尔折射率: 97.8045 cm^3
• 极化性: 33.59542 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.97
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 5