1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 371778
• 分子式: C20H22F3NO2
• 平均质量: 365.3893896
• 单一同位素质量: 365.16026361
• SMILES: C(c1cc(C2(CCN(Cc3c(OC)cccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO2/c1-26-18-8-3-2-5-15(18)14-24-11-9-19(25,10-12-24)16-6-4-7-17(13-16)20(21,22)23/h2-8,13,25H,9-12,14H2,1H3
• InChIKey: WQRALQNSEIMYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-methoxybenzyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0019526
• LogD (pH = 7.4): 2.7755582
• Log P: 3.6011212
• 摩尔折射率: 95.2641 cm^3
• 极化性: 35.87417 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.18
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5