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

• ChemBase编号: 605983
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: C(c1cc(Oc2c(ccc(c2)CN2CCCC2)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1Oc1cccc(c1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C19H20F3NO2/c1-24-17-8-7-14(13-23-9-2-3-10-23)11-18(17)25-16-6-4-5-15(12-16)19(20,21)22/h4-8,11-12H,2-3,9-10,13H2,1H3
• InChIKey: KLBMRXWFLWVYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methoxy-3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine
• IUPAC传统名: 1-({4-methoxy-3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)pyrrolidine
• 别名: 1-{4-methoxy-3-[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): 1.71336
• LogD (pH = 7.4): 3.4733257
• Log P: 4.5409045
• 摩尔折射率: 90.8194 cm^3
• 极化性: 34.159256 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: 2.88
• LOG S: -3.21
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5