2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

• ChemBase编号: 542439
• 分子式: C17H16F4N2O
• 平均质量: 340.3153528
• 单一同位素质量: 340.11987602
• SMILES: C(c1cnc(Oc2c(c(CN3CCCC3)ccc2)F)cc1)(F)(F)F
• Canonical SMILES: Fc1c(cccc1CN1CCCC1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16F4N2O/c18-16-12(11-23-8-1-2-9-23)4-3-5-14(16)24-15-7-6-13(10-22-15)17(19,20)21/h3-7,10H,1-2,8-9,11H2
• InChIKey: AZOPOQJCZKCRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• 别名: 2-[2-fluoro-3-(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): 1.9198895
• LogD (pH = 7.4): 3.6555378
• Log P: 4.218063
• 摩尔折射率: 82.7292 cm^3
• 极化性: 30.546059 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: 2.99
• LOG S: -3.23
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4