1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 442327
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C23H26FN3O2/c24-20-8-4-7-18(13-20)15-22-25-23(29-26-22)16-27-11-9-19(10-12-27)21(28)14-17-5-2-1-3-6-17/h1-8,13,19,21,28H,9-12,14-16H2
• InChIKey: UGNOVQRLFBFHRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-(1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-2-phenylethanol

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): 2.8464646
• LogD (pH = 7.4): 4.085559
• Log P: 4.1875772
• 摩尔折射率: 111.6866 cm^3
• 极化性: 42.112152 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.66
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7