ethyl 4-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 517829
• 分子式: C21H26F3N3O4
• 平均质量: 441.4440496
• 单一同位素质量: 441.18754099
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)OCC)CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O4/c1-2-31-20(30)26-10-8-25(9-11-26)19(29)16-6-7-18(28)27(14-16)13-15-4-3-5-17(12-15)21(22,23)24/h3-5,12,16H,2,6-11,13-14H2,1H3
• InChIKey: SJOMEMYRDKXHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7601312
• LogD (pH = 7.4): 1.7601315
• Log P: 1.7601315
• 摩尔折射率: 106.7369 cm^3
• 极化性: 40.19043 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.51
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3