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

• ChemBase编号: 376757
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-24-14-6-3-7-23(10-14)11-16-21-15(22-25-16)9-12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3
• InChIKey: JTCCIVMPVAWDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-methoxy-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-methoxy-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): 2.1665545
• LogD (pH = 7.4): 3.3237267
• Log P: 3.4051623
• 摩尔折射率: 88.1185 cm^3
• 极化性: 32.314186 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 2.6
• LOG S: -3.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4