2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

• ChemBase编号: 474403
• 分子式: C17H15F5N2O
• 平均质量: 358.305816
• 单一同位素质量: 358.11045421
• SMILES: c1(c(cc(cc1F)Oc1ncc(C(F)(F)F)cc1)F)CN1CCCC1
• Canonical SMILES: Fc1cc(Oc2ccc(cn2)C(F)(F)F)cc(c1CN1CCCC1)F
• InChI: InChI=1S/C17H15F5N2O/c18-14-7-12(8-15(19)13(14)10-24-5-1-2-6-24)25-16-4-3-11(9-23-16)17(20,21)22/h3-4,7-9H,1-2,5-6,10H2
• InChIKey: FVALTABFBIHJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• 别名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8007603
• LogD (pH = 7.4): 4.1995654
• Log P: 4.3607645
• 摩尔折射率: 82.9456 cm^3
• 极化性: 30.370333 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.69
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4