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

• ChemBase编号: 388098
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(nnc(o1)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C1CC1
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCN(C1)Cc1nnc(o1)C1CC1)(F)F
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)17-5-1-3-14(11-17)6-7-15-4-2-10-26(12-15)13-18-24-25-19(27-18)16-8-9-16/h1,3,5,11,15-16H,2,4,6-10,12-13H2
• InChIKey: ZWCTWUXEHNGUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-{2-[3-(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): 2.0153978
• LogD (pH = 7.4): 3.644853
• Log P: 3.9882386
• 摩尔折射率: 98.5775 cm^3
• 极化性: 36.24623 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7