2-[3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 395874
• 分子式: C22H24F3NO3
• 平均质量: 407.4260696
• 单一同位素质量: 407.17082829
• SMILES: C(c1cc(C(=O)C2CN(Cc3cc(OCCO)ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3/c23-22(24,25)19-7-2-5-17(13-19)21(28)18-6-3-9-26(15-18)14-16-4-1-8-20(12-16)29-11-10-27/h1-2,4-5,7-8,12-13,18,27H,3,6,9-11,14-15H2
• InChIKey: LJDGQIYOBWLODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: {1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.078774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5138959
• LogD (pH = 7.4): 3.2710488
• Log P: 3.927975
• 摩尔折射率: 105.3749 cm^3
• 极化性: 39.644073 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7