methyl 2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]acetate

• ChemBase编号: 783407
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: N1(C(=O)CCC(C(=O)NCC(=O)OC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O4/c1-26-15(24)8-21-16(25)12-5-6-14(23)22(10-12)9-11-3-2-4-13(7-11)17(18,19)20/h2-4,7,12H,5-6,8-10H2,1H3,(H,21,25)
• InChIKey: XTIKPNYAPCENMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)formamido]acetate
• 别名: methyl N-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 11.007416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1102185
• LogD (pH = 7.4): 1.1101248
• Log P: 1.1102198
• 摩尔折射率: 86.0004 cm^3
• 极化性: 32.47525 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.54
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5