{1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 777500
• 分子式: C25H29F3N2O
• 平均质量: 430.5057696
• 单一同位素质量: 430.22319822
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c(C)n(c2c1cccc2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O/c1-18-22(21-8-3-4-9-23(21)29(18)2)16-30-12-10-24(17-31,11-13-30)15-19-6-5-7-20(14-19)25(26,27)28/h3-9,14,31H,10-13,15-17H2,1-2H3
• InChIKey: XUPRUNUGPGVWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094957
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.638556
• LogD (pH = 7.4): 2.833282
• Log P: 5.0495243
• 摩尔折射率: 119.3437 cm^3
• 极化性: 45.608627 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.43
• LOG S: -5.73
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 5