1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 653190
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(oc(nn1)C)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)c1nnc(o1)C)CCc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-13-18-19-17(22-13)20-11-9-15(10-12-20)16(21)8-7-14-5-3-2-4-6-14/h2-6,15-16,21H,7-12H2,1H3
• InChIKey: YQFBKAKQGBBWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.166174
• LogD (pH = 7.4): 2.1661744
• Log P: 2.1661747
• 摩尔折射率: 87.5073 cm^3
• 极化性: 32.484013 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.14
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5