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

• ChemBase编号: 857594
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(nnc(o1)C)CN1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1nnc(o1)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-13-22-23-17(25-13)12-24-10-4-5-14(11-24)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-12H2,1H3
• InChIKey: MPOBTWXBTJTKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.170226
• LogD (pH = 7.4): 2.8264933
• Log P: 3.2084422
• 摩尔折射率: 91.1783 cm^3
• 极化性: 33.309887 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.24
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6