2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine

• ChemBase编号: 621345
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H26F2N2O2/c1-26-20-10-11-24-19(21(20)27-2)14-25-12-4-5-15(13-25)8-9-16-17(22)6-3-7-18(16)23/h3,6-7,10-11,15H,4-5,8-9,12-14H2,1-2H3
• InChIKey: KHEODAFAFOFAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• IUPAC传统名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• 别名: 2-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-3,4-dimethoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3652198
• LogD (pH = 7.4): 3.8018696
• Log P: 3.9867837
• 摩尔折射率: 101.1914 cm^3
• 极化性: 38.850014 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.69
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7