{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 442697
• 分子式: C23H26F3NO4
• 平均质量: 437.4520496
• 单一同位素质量: 437.18139298
• SMILES: C(c1c(CC2(CCN(Cc3cc4c(c(c3)OC)OCO4)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: COc1cc(CN2CCC(CC2)(CO)Cc2ccccc2C(F)(F)F)cc2c1OCO2
• InChI: InChI=1S/C23H26F3NO4/c1-29-19-10-16(11-20-21(19)31-15-30-20)13-27-8-6-22(14-28,7-9-27)12-17-4-2-3-5-18(17)23(24,25)26/h2-5,10-11,28H,6-9,12-15H2,1H3
• InChIKey: BFWQIMLPNIJQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.539277
• LogD (pH = 7.4): 3.3018394
• Log P: 3.993087
• 摩尔折射率: 110.4409 cm^3
• 极化性: 42.025593 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -3.2
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5