methyl (2R,4S)-4-hydroxy-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 844272
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1ccc(n2ncnc2)cc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H20N4O3/c1-23-16(22)15-8-14(21)6-7-19(15)9-12-2-4-13(5-3-12)20-11-17-10-18-20/h2-5,10-11,14-15,21H,6-9H2,1H3/t14-,15+/m0/s1
• InChIKey: HLBXQHCUOFRPCG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56023717
• LogD (pH = 7.4): 0.41782168
• Log P: 0.46783468
• 摩尔折射率: 86.4598 cm^3
• 极化性: 33.442474 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.01
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5