{1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 332812
• 分子式: C23H26F3NO
• 平均质量: 389.4538496
• 单一同位素质量: 389.19664912
• SMILES: C(c1c(CC2(CCN(CC2)C/C=C/c2ccccc2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C/C=C/c1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3NO/c24-23(25,26)21-11-5-4-10-20(21)17-22(18-28)12-15-27(16-13-22)14-6-9-19-7-2-1-3-8-19/h1-11,28H,12-18H2/b9-6+
• InChIKey: PVHCKAJGOVDBNA-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(2E)-3-phenyl-2-propen-1-yl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2475567
• LogD (pH = 7.4): 3.995663
• Log P: 5.1374407
• 摩尔折射率: 108.5294 cm^3
• 极化性: 40.419857 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.76
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6