2-[methyl(piperidin-4-yl)amino]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 383423
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(c1c(CNC(=O)CN(C2CCNCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c1-22(13-6-8-20-9-7-13)11-15(23)21-10-12-4-2-3-5-14(12)16(17,18)19/h2-5,13,20H,6-11H2,1H3,(H,21,23)
• InChIKey: YGHUGSPJXHKZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N~2~-methyl-N~2~-piperidin-4-yl-N~1~-[2-(trifluoromethyl)benzyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.88309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9893727
• LogD (pH = 7.4): -1.4210094
• Log P: 1.330966
• 摩尔折射率: 83.5343 cm^3
• 极化性: 31.462626 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.83
• LOG S: -3.17
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6