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

• ChemBase编号: 526726
• 分子式: C25H30F3NO3
• 平均质量: 449.5058096
• 单一同位素质量: 449.21777849
• SMILES: C(c1cc(CC2(CCN(CC(Cc3cc4c(OCO4)cc3)C)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)CC(Cc1ccc2c(c1)OCO2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3NO3/c1-18(11-19-5-6-22-23(13-19)32-17-31-22)15-29-9-7-24(16-30,8-10-29)14-20-3-2-4-21(12-20)25(26,27)28/h2-6,12-13,18,30H,7-11,14-17H2,1H3
• InChIKey: XAVHJWHMAWRDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8305413
• LogD (pH = 7.4): 2.993966
• Log P: 5.248961
• 摩尔折射率: 117.8053 cm^3
• 极化性: 44.8852 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.17
• LOG S: -4.82
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7