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

• ChemBase编号: 668764
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(nc(on1)CCC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N3O4/c1-2-3-16-18-17(19-24-16)20-7-6-12(13(21)9-20)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,21H,2-3,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: UJIUKRZGXJBVSH-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-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-propyl-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): 2.6037424
• LogD (pH = 7.4): 2.6037436
• Log P: 2.6037436
• 摩尔折射率: 88.5543 cm^3
• 极化性: 33.16281 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 4