[1-(furan-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 512011
• 分子式: C19H22F3NO2
• 平均质量: 353.3786896
• 单一同位素质量: 353.16026361
• SMILES: C(c1c(CC2(CCN(Cc3cocc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccoc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3NO2/c20-19(21,22)17-4-2-1-3-16(17)11-18(14-24)6-8-23(9-7-18)12-15-5-10-25-13-15/h1-5,10,13,24H,6-9,11-12,14H2
• InChIKey: OEONPLVMEDAWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(furan-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(furan-3-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(3-furylmethyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.90800905
• LogD (pH = 7.4): 2.6765015
• Log P: 3.6677704
• 摩尔折射率: 90.7242 cm^3
• 极化性: 33.88066 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: 3.7
• LOG S: -2.75
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5