2-[4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 655258
• 分子式: C22H24F3NO3
• 平均质量: 407.4260696
• 单一同位素质量: 407.17082829
• SMILES: C(c1ccc(C(=O)C2CN(Cc3ccc(cc3)OCCO)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3/c23-22(24,25)19-7-5-17(6-8-19)21(28)18-2-1-11-26(15-18)14-16-3-9-20(10-4-16)29-13-12-27/h3-10,18,27H,1-2,11-15H2
• InChIKey: YCMAOSOKMQWYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: {1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.083315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4778616
• LogD (pH = 7.4): 3.2399633
• Log P: 3.927975
• 摩尔折射率: 105.3749 cm^3
• 极化性: 39.643894 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: -4.45
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7