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

• ChemBase编号: 370734
• 分子式: C22H21ClF3N3O2
• 平均质量: 451.8692496
• 单一同位素质量: 451.12743927
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1OC1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N3O2/c23-18-6-1-2-7-19(18)30-17-8-10-29(11-9-17)14-21-27-20(28-31-21)13-15-4-3-5-16(12-15)22(24,25)26/h1-7,12,17H,8-11,13-14H2
• InChIKey: QSOMXSZRCDRLTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.302224
• LogD (pH = 7.4): 5.239836
• Log P: 5.2845716
• 摩尔折射率: 112.6528 cm^3
• 极化性: 41.90073 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6