[1-(1H-indole-5-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 501039
• 分子式: C23H23F3N2O2
• 平均质量: 416.4361296
• 单一同位素质量: 416.17116265
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)c1cc2c([nH]cc2)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O2/c24-23(25,26)19-4-2-1-3-18(19)14-22(15-29)8-11-28(12-9-22)21(30)17-5-6-20-16(13-17)7-10-27-20/h1-7,10,13,27,29H,8-9,11-12,14-15H2
• InChIKey: SMYCUIPNMBNSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-indole-5-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(1H-indole-5-carbonyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(1H-indol-5-ylcarbonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.033959
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9828825
• LogD (pH = 7.4): 3.9828825
• Log P: 3.9828825
• 摩尔折射率: 109.6264 cm^3
• 极化性: 41.610672 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.63
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4