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

• ChemBase编号: 593151
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(oc(nn1)C(C)(C)C)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-21(2,3)19-22-23-20(26-19)24-11-10-17(18(25)13-24)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,25H,10-11,13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: GWQJESLVJLUMRO-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.444459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9332964
• LogD (pH = 7.4): 3.9332967
• Log P: 3.9332967
• 摩尔折射率: 103.5489 cm^3
• 极化性: 39.978546 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.41
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3