2-phenyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]ethan-1-ol

• ChemBase编号: 741935
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(oc(nn1)CCC)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C18H25N3O2/c1-2-6-17-19-20-18(23-17)21-11-9-15(10-12-21)16(22)13-14-7-4-3-5-8-14/h3-5,7-8,15-16,22H,2,6,9-13H2,1H3
• InChIKey: SICFGXSRWTVXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]ethan-1-ol
• IUPAC传统名: 2-phenyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]ethanol
• 别名: 2-phenyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.86671
• LogD (pH = 7.4): 2.8667104
• Log P: 2.8667104
• 摩尔折射率: 92.1342 cm^3
• 极化性: 34.320934 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6