4-methoxy-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)piperidine

• ChemBase编号: 546093
• 分子式: C20H22F3NO2
• 平均质量: 365.3893896
• 单一同位素质量: 365.16026361
• SMILES: C(c1cc(Oc2cc(CN3CCC(CC3)OC)ccc2)ccc1)(F)(F)F
• Canonical SMILES: COC1CCN(CC1)Cc1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO2/c1-25-17-8-10-24(11-9-17)14-15-4-2-6-18(12-15)26-19-7-3-5-16(13-19)20(21,22)23/h2-7,12-13,17H,8-11,14H2,1H3
• InChIKey: UELZZLNQNDVNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)piperidine
• IUPAC传统名: 4-methoxy-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)piperidine
• 别名: 4-methoxy-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3687092
• LogD (pH = 7.4): 3.1178427
• Log P: 4.2539644
• 摩尔折射率: 95.2907 cm^3
• 极化性: 36.001934 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.21
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6