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

• ChemBase编号: 560026
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C21H26F2N2O2/c1-26-20-9-10-24-19(21(20)27-2)14-25-11-3-4-15(13-25)5-6-16-7-8-17(22)12-18(16)23/h7-10,12,15H,3-6,11,13-14H2,1-2H3
• InChIKey: RBDYWHHZAKBSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• IUPAC传统名: 2-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,4-dimethoxypyridine
• 别名: 2-({3-[2-(2,4-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): 2.261424
• LogD (pH = 7.4): 3.7614644
• Log P: 3.9867837
• 摩尔折射率: 101.1914 cm^3
• 极化性: 38.848255 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