3-fluoro-2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine

• ChemBase编号: 789656
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(CN2CCCC2)c(ccc(Oc2ncccc2F)c1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1ncccc1F
• InChI: InChI=1S/C17H19FN2O2/c1-21-16-7-6-14(22-17-15(18)5-4-8-19-17)11-13(16)12-20-9-2-3-10-20/h4-8,11H,2-3,9-10,12H2,1H3
• InChIKey: LQTOFDCRPGHIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
• IUPAC传统名: 3-fluoro-2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine
• 别名: 3-fluoro-2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63362706
• LogD (pH = 7.4): 2.4050007
• Log P: 3.182543
• 摩尔折射率: 83.2187 cm^3
• 极化性: 31.93662 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.92
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5