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

• ChemBase编号: 672185
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c(noc1C1CC1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1noc(n1)C1CC1
• InChI: InChI=1S/C17H19N3O4/c21-13-8-20(17-18-16(24-19-17)10-1-2-10)6-5-12(13)11-3-4-14-15(7-11)23-9-22-14/h3-4,7,10,12-13,21H,1-2,5-6,8-9H2/t12-,13+/m0/s1
• InChIKey: GYINYNKIXCUYNJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-cyclopropyl-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): 2.2384343
• LogD (pH = 7.4): 2.238435
• Log P: 2.2384353
• 摩尔折射率: 86.7256 cm^3
• 极化性: 32.449837 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.29
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 3