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

• ChemBase编号: 701936
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: c1(CN2C(c3ncccc3)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1c1ccccn1)F)F
• InChI: InChI=1S/C18H20F2N2O/c1-23-17-9-8-14(19)18(20)13(17)12-22-11-5-3-7-16(22)15-6-2-4-10-21-15/h2,4,6,8-10,16H,3,5,7,11-12H2,1H3
• InChIKey: NWWVGOFFICRGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2004786
• LogD (pH = 7.4): 3.6815763
• Log P: 3.6929703
• 摩尔折射率: 85.3175 cm^3
• 极化性: 32.706223 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -1.56
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4