1-[(3-fluorophenyl)methyl]-6-oxo-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 792622
• 分子式: C21H20F4N2O3
• 平均质量: 424.3887128
• 单一同位素质量: 424.14100539
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(OC(F)(F)F)cccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C21H20F4N2O3/c22-17-6-3-4-14(10-17)12-27-13-16(8-9-19(27)28)20(29)26-11-15-5-1-2-7-18(15)30-21(23,24)25/h1-7,10,16H,8-9,11-13H2,(H,26,29)
• InChIKey: ZSCILSLDDOSZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-6-oxo-N-[2-(trifluoromethoxy)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.304897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9067805
• LogD (pH = 7.4): 3.9067802
• Log P: 3.9067807
• 摩尔折射率: 97.0723 cm^3
• 极化性: 37.906178 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6