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

• ChemBase编号: 549333
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(onc1CC1CC1)CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)Cc1onc(n1)CC1CC1)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c20-19(21,22)14-2-1-3-16(11-14)26-15-6-8-25(9-7-15)12-18-23-17(24-27-18)10-13-4-5-13/h1-3,11,13,15H,4-10,12H2
• InChIKey: HOFMBNCPKCOBMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.806929
• LogD (pH = 7.4): 3.7726512
• Log P: 3.8209717
• 摩尔折射率: 95.1004 cm^3
• 极化性: 35.2345 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6