3-[({1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 670499
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)OCc2cccnc2)c(cc1OC)F
• InChI: InChI=1S/C20H25FN2O3/c1-24-19-9-16(18(21)10-20(19)25-2)12-23-8-4-6-17(13-23)26-14-15-5-3-7-22-11-15/h3,5,7,9-11,17H,4,6,8,12-14H2,1-2H3
• InChIKey: DHXPNRXAJFZIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-({[1-(2-fluoro-4,5-dimethoxybenzyl)piperidin-3-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97845596
• LogD (pH = 7.4): 2.473753
• Log P: 2.6673918
• 摩尔折射率: 98.4539 cm^3
• 极化性: 38.096622 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.56
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7