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

• ChemBase编号: 654213
• 分子式: C18H21F3N2O4
• 平均质量: 386.3655496
• 单一同位素质量: 386.14534182
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OC)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N2O4/c1-22(11-16(25)27-2)17(26)13-6-7-15(24)23(10-13)9-12-4-3-5-14(8-12)18(19,20)21/h3-5,8,13H,6-7,9-11H2,1-2H3
• InChIKey: UBIKPYSSNWYHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3338958
• LogD (pH = 7.4): 1.3338959
• Log P: 1.3338959
• 摩尔折射率: 90.8971 cm^3
• 极化性: 34.283173 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.22
• LOG S: -2.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5