ethyl 2-({3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 612399
• 分子式: C18H21F3N2O4
• 平均质量: 386.3655496
• 单一同位素质量: 386.14534182
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O4/c1-2-27-15(24)10-22-17(26)23-8-4-6-13(11-23)16(25)12-5-3-7-14(9-12)18(19,20)21/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,22,26)
• InChIKey: GBLWQDCSAKEBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 13.128358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1489851
• LogD (pH = 7.4): 2.1489847
• Log P: 2.1489854
• 摩尔折射率: 91.4537 cm^3
• 极化性: 34.26699 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: 3.72
• LOG S: -5.87
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4