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

• ChemBase编号: 427606
• 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(Cc3ccc(cc3)OCCO)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3/c23-22(24,25)19-5-1-3-17(13-19)21(28)18-4-2-10-26(15-18)14-16-6-8-20(9-7-16)29-12-11-27/h1,3,5-9,13,18,27H,2,4,10-12,14-15H2
• InChIKey: KAXIUTMZWWDODL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.078774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4994346
• LogD (pH = 7.4): 3.258673
• Log P: 3.927975
• 摩尔折射率: 105.3749 cm^3
• 极化性: 39.644043 Å^3
• 极化表面积: 49.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 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