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

• ChemBase编号: 611788
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2ccncc2)c(cc1OC)F
• InChI: InChI=1S/C19H23FN2O2/c1-23-18-11-16(17(20)12-19(18)24-2)13-22-9-5-15(6-10-22)14-3-7-21-8-4-14/h3-4,7-8,11-12,15H,5-6,9-10,13H2,1-2H3
• InChIKey: IHSWKXCXABDWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55343896
• LogD (pH = 7.4): 2.3608305
• Log P: 2.7955189
• 摩尔折射率: 92.3722 cm^3
• 极化性: 35.478004 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: 2.26
• LOG S: -1.23
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5