1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 647665
• 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(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F4N3O2/c23-19-7-2-1-4-15(19)12-20-27-21(31-28-20)14-29-10-8-17(9-11-29)30-18-6-3-5-16(13-18)22(24,25)26/h1-7,13,17H,8-12,14H2
• InChIKey: UCQMJJPCSIRPGC-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)phenoxy]piperidine
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8839614
• LogD (pH = 7.4): 4.822504
• Log P: 4.867354
• 摩尔折射率: 108.0644 cm^3
• 极化性: 39.720596 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 4.6
• LOG S: -5.26
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6