ethyl 4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 539318
• 分子式: C20H26F3N3O3
• 平均质量: 413.4339496
• 单一同位素质量: 413.19262637
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-2-29-19(28)25-11-9-24(10-12-25)17-7-4-8-26(14-17)18(27)15-5-3-6-16(13-15)20(21,22)23/h3,5-6,13,17H,2,4,7-12,14H2,1H3
• InChIKey: NCMIMUSAZUFJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[3-(trifluoromethyl)benzoyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6105251
• LogD (pH = 7.4): 2.627737
• Log P: 2.6834087
• 摩尔折射率: 102.8273 cm^3
• 极化性: 38.376823 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2