N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 634995
• 分子式: C16H21F4N3O
• 平均质量: 347.3510528
• 单一同位素质量: 347.16207519
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)CN(C1CCNCC1)C)F
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H21F4N3O/c1-23(12-4-6-21-7-5-12)10-15(24)22-9-11-2-3-14(17)13(8-11)16(18,19)20/h2-3,8,12,21H,4-7,9-10H2,1H3,(H,22,24)
• InChIKey: QRYDPISVZXQMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[4-fluoro-3-(trifluoromethyl)benzyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 13.194872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8466687
• LogD (pH = 7.4): -1.2782604
• Log P: 1.473668
• 摩尔折射率: 83.7507 cm^3
• 极化性: 31.255125 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: 1.91
• LOG S: -3.36
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6