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

• ChemBase编号: 729231
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(onc1C)CC1CCN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-12-21-16(24-22-12)10-13-6-8-23(9-7-13)11-14-4-2-3-5-15(14)17(18,19)20/h2-5,13H,6-11H2,1H3
• InChIKey: KLGIIDMDBMQPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4438398
• LogD (pH = 7.4): 3.18306
• Log P: 3.7334983
• 摩尔折射率: 86.6269 cm^3
• 极化性: 31.485643 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.92
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5