[5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 474507
• 分子式: C19H23F2NO2
• 平均质量: 335.3882264
• 单一同位素质量: 335.16968542
• SMILES: c1(CCC2CN(Cc3oc(cc3)CO)CCC2)c(F)cccc1F
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H23F2NO2/c20-18-4-1-5-19(21)17(18)9-6-14-3-2-10-22(11-14)12-15-7-8-16(13-23)24-15/h1,4-5,7-8,14,23H,2-3,6,9-13H2
• InChIKey: SWYRSPLKOMYSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7479541
• LogD (pH = 7.4): 2.492949
• Log P: 3.6512246
• 摩尔折射率: 90.0284 cm^3
• 极化性: 34.046284 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: -3.92
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6