(3S,4S)-4-(naphthalen-2-yl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 545562
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)ncn[nH]1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H18N4O2/c23-16-10-22(18(24)17-19-11-20-21-17)8-7-15(16)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,11,15-16,23H,7-8,10H2,(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: LYECOXYHPJFCOE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 6.1632133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4471142
• LogD (pH = 7.4): 0.4217225
• Log P: 1.5301635
• 摩尔折射率: 91.7888 cm^3
• 极化性: 35.288616 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.81
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2