2-[({1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 558771
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)OCc1ccccn1)F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-24-18-6-5-17(20)19(21)16(18)12-23-10-7-15(8-11-23)25-13-14-4-2-3-9-22-14/h2-6,9,15H,7-8,10-13H2,1H3
• InChIKey: JHFAYKXFNKSCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-({[1-(2,3-difluoro-6-methoxybenzyl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2013642
• LogD (pH = 7.4): 2.4796429
• Log P: 2.5918338
• 摩尔折射率: 91.9057 cm^3
• 极化性: 35.261436 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.6
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6