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

• ChemBase编号: 720137
• 分子式: C23H28F3NO
• 平均质量: 391.4697296
• 单一同位素质量: 391.21229918
• SMILES: C(c1cc(CC2(CCN(CC2)CCCc2ccccc2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)CCCc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3NO/c24-23(25,26)21-10-4-8-20(16-21)17-22(18-28)11-14-27(15-12-22)13-5-9-19-6-2-1-3-7-19/h1-4,6-8,10,16,28H,5,9,11-15,17-18H2
• InChIKey: IONHGQXLAYQCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-phenylpropyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(3-phenylpropyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(3-phenylpropyl)-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): 1.8680859
• LogD (pH = 7.4): 3.1292915
• Log P: 5.2607546
• 摩尔折射率: 107.5668 cm^3
• 极化性: 40.519314 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 5.04
• LOG S: -5.28
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7