2-methoxy-5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 622910
• 分子式: C21H22F3NO3
• 平均质量: 393.3994896
• 单一同位素质量: 393.15517823
• SMILES: C(c1ccc(C(=O)C2CN(Cc3cc(c(cc3)OC)O)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO3/c1-28-19-9-4-14(11-18(19)26)12-25-10-2-3-16(13-25)20(27)15-5-7-17(8-6-15)21(22,23)24/h4-9,11,16,26H,2-3,10,12-13H2,1H3
• InChIKey: FGNMRRVCHAEGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.854142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3952208
• LogD (pH = 7.4): 3.9988403
• Log P: 4.314512
• 摩尔折射率: 101.0635 cm^3
• 极化性: 37.80457 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4