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

• ChemBase编号: 544684
• 分子式: C21H23ClF3NO
• 平均质量: 397.8616296
• 单一同位素质量: 397.1420267
• SMILES: C(c1cc(CC2(CCN(Cc3c(Cl)cccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccc1Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23ClF3NO/c22-19-7-2-1-5-17(19)14-26-10-8-20(15-27,9-11-26)13-16-4-3-6-18(12-16)21(23,24)25/h1-7,12,27H,8-11,13-15H2
• InChIKey: USSNMLXXCRDXGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.533208
• LogD (pH = 7.4): 4.306792
• Log P: 5.1315694
• 摩尔折射率: 103.0156 cm^3
• 极化性: 38.843136 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 5.23
• LOG S: -4.66
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5