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

• ChemBase编号: 842093
• 分子式: C22H21F4N3O2
• 平均质量: 435.4146528
• 单一同位素质量: 435.15698981
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F4N3O2/c23-18-7-2-1-4-15(18)12-19-27-20(31-28-19)14-29-10-8-21(30,9-11-29)16-5-3-6-17(13-16)22(24,25)26/h1-7,13,30H,8-12,14H2
• InChIKey: GTSXRWOERGOLGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9678633
• LogD (pH = 7.4): 4.0427
• Log P: 4.1077633
• 摩尔折射率: 108.3067 cm^3
• 极化性: 39.66244 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.78
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5