{4-[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 553580
• 分子式: C20H21F4NO
• 平均质量: 367.3804528
• 单一同位素质量: 367.15592718
• SMILES: C(c1cc(c(CN2CC(Cc3ccc(cc3)CO)CC2)cc1)F)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C20H21F4NO/c21-19-10-18(20(22,23)24)6-5-17(19)12-25-8-7-16(11-25)9-14-1-3-15(13-26)4-2-14/h1-6,10,16,26H,7-9,11-13H2
• InChIKey: GFYVBFJQGCHWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [4-({1-[2-fluoro-4-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5525875
• LogD (pH = 7.4): 3.2804823
• Log P: 4.5169864
• 摩尔折射率: 94.3153 cm^3
• 极化性: 34.831562 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.86
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6