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

• ChemBase编号: 685225
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(nc(on1)CCC)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-2-5-19-21-20(22-25-19)23-11-10-17(18(24)13-23)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12,17-18,24H,2,5,10-11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: ISPFQEDWSQBUOI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.445301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9699855
• LogD (pH = 7.4): 3.9699867
• Log P: 3.9699867
• 摩尔折射率: 99.2376 cm^3
• 极化性: 38.129704 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4