2-[2-fluoro-6-(propan-2-yloxy)phenyl]-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 852743
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: c1(c(OC(C)C)cccc1F)c1ncc(CN2CCCC2)cc1
• Canonical SMILES: CC(Oc1cccc(c1c1ccc(cn1)CN1CCCC1)F)C
• InChI: InChI=1S/C19H23FN2O/c1-14(2)23-18-7-5-6-16(20)19(18)17-9-8-15(12-21-17)13-22-10-3-4-11-22/h5-9,12,14H,3-4,10-11,13H2,1-2H3
• InChIKey: XGLNLHCQMDHHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2-fluoro-6-isopropoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(2-fluoro-6-isopropoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70207024
• LogD (pH = 7.4): 2.3034356
• Log P: 3.894257
• 摩尔折射率: 90.596 cm^3
• 极化性: 36.252598 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: 3.73
• LOG S: -3.67
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5