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

• ChemBase编号: 735787
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(onc1c1ccccc1)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1onc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-19(15-16-7-3-1-4-8-16)17-11-13-24(14-12-17)21-22-20(23-26-21)18-9-5-2-6-10-18/h1-10,17,19,25H,11-15H2
• InChIKey: CYAFSVGJRABZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethan-1-ol
• IUPAC传统名: 2-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethanol
• 别名: 2-phenyl-1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-piperidinyl]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): 4.8696833
• LogD (pH = 7.4): 4.869684
• Log P: 4.8696847
• 摩尔折射率: 113.5672 cm^3
• 极化性: 39.14694 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: 3.23
• LOG S: -4.51
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5