1-({2-methoxy-4-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine

• ChemBase编号: 349231
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: C(c1cc(Oc2cc(c(CN3CCCC3)cc2)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c1-24-18-12-17(8-7-14(18)13-23-9-2-3-10-23)25-16-6-4-5-15(11-16)19(20,21)22/h4-8,11-12H,2-3,9-10,13H2,1H3
• InChIKey: KILQUFGJMVDMCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methoxy-4-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine
• IUPAC传统名: 1-({2-methoxy-4-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine
• 别名: 1-{2-methoxy-4-[3-(trifluoromethyl)phenoxy]benzyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.806621
• LogD (pH = 7.4): 3.5772674
• Log P: 4.5409045
• 摩尔折射率: 90.8194 cm^3
• 极化性: 34.15815 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: 3.39
• LOG S: -3.65
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5