1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 383327
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-24-13-5-3-2-4-11(13)8-21-9-12(6-7-14(21)22)15(23)20-10-16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,23)
• InChIKey: ABOPKMWDEBVLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.875231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4059026
• LogD (pH = 7.4): 1.4046332
• Log P: 1.405919
• 摩尔折射率: 81.0863 cm^3
• 极化性: 30.493536 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4