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

• ChemBase编号: 376161
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1onc(n1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-22(17-20-9-5-2-6-10-20)21-13-15-27(16-14-21)18-24-25-23(26-29-24)12-11-19-7-3-1-4-8-19/h1-10,21-22,28H,11-18H2
• InChIKey: NQXCGAGSMHNNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1169643
• LogD (pH = 7.4): 4.3582153
• Log P: 4.460846
• 摩尔折射率: 116.0712 cm^3
• 极化性: 44.224804 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.81
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8