[5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 838399
• 分子式: C19H23F2NO2
• 平均质量: 335.3882264
• 单一同位素质量: 335.16968542
• SMILES: c1(oc(cc1)CO)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2NO2/c20-16-6-5-15(19(21)10-16)4-3-14-2-1-9-22(11-14)12-17-7-8-18(13-23)24-17/h5-8,10,14,23H,1-4,9,11-13H2
• InChIKey: XAMJDVBVVACBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.66454655
• LogD (pH = 7.4): 2.3848991
• Log P: 3.6512246
• 摩尔折射率: 90.0284 cm^3
• 极化性: 34.04454 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.14
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6