[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 584496
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(on1)CC)N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C22H25N3O2/c1-2-20-23-21(24-27-20)25-15-13-19(14-16-25)22(26,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,26H,2,13-16H2,1H3
• InChIKey: XMOLQHQKJJUICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]diphenylmethanol
• 别名: [1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl](diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3341236
• LogD (pH = 7.4): 4.334124
• Log P: 4.3341246
• 摩尔折射率: 107.6446 cm^3
• 极化性: 40.28866 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: 3.17
• LOG S: -4.56
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5