2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 502298
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: C(c1cc(C(=O)C2CN(Cc3c(O)cccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C20H20F3NO2/c21-20(22,23)17-8-3-6-14(11-17)19(26)16-7-4-10-24(13-16)12-15-5-1-2-9-18(15)25/h1-3,5-6,8-9,11,16,25H,4,7,10,12-13H2
• InChIKey: FRZPVUVHBAIXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(2-hydroxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 8.198983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4250581
• LogD (pH = 7.4): 3.076699
• Log P: 3.7250912
• 摩尔折射率: 94.6003 cm^3
• 极化性: 35.252556 Å^3
• 极化表面积: 40.54 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: 4.43
• LOG S: -4.5
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4