(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

• ChemBase编号: 437221
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(nc(on1)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1noc(n1)C
• InChI: InChI=1S/C15H17N3O4/c1-9-16-15(17-22-9)18-5-4-11(12(19)7-18)10-2-3-13-14(6-10)21-8-20-13/h2-3,6,11-12,19H,4-5,7-8H2,1H3/t11-,12+/m0/s1
• InChIKey: UQSJRQILDVPSDB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4586375
• LogD (pH = 7.4): 1.4586389
• Log P: 1.458639
• 摩尔折射率: 79.3264 cm^3
• 极化性: 29.506926 Å^3
• 极化表面积: 80.85 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.71
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 2