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

• ChemBase编号: 588590
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H21F2N3O/c22-17-8-5-7-16(12-17)19-10-3-4-11-26(19)14-21-24-20(25-27-21)13-15-6-1-2-9-18(15)23/h1-2,5-9,12,19H,3-4,10-11,13-14H2
• InChIKey: FTSLIDOEYXIDAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.129052
• LogD (pH = 7.4): 5.043907
• Log P: 5.085926
• 摩尔折射率: 100.7477 cm^3
• 极化性: 37.565765 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.21
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5