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

• ChemBase编号: 333912
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(nc(on1)C)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1noc(n1)C
• InChI: InChI=1S/C18H19N3O2/c1-12-19-18(20-23-12)21-9-8-16(17(22)11-21)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16-17,22H,8-9,11H2,1H3/t16-,17+/m0/s1
• InChIKey: CCLSXYRTECDXSM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(2-naphthyl)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): 2.8248808
• LogD (pH = 7.4): 2.8248823
• Log P: 2.8248823
• 摩尔折射率: 90.0097 cm^3
• 极化性: 34.44311 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 2