ethyl 4-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 342185
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)OCC)CC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O4/c1-2-28-20(27)23-10-8-22(9-11-23)19(26)16-6-7-18(25)24(14-16)13-15-4-3-5-17(21)12-15/h3-5,12,16H,2,6-11,13-14H2,1H3
• InChIKey: VRQQSLZOVCSSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(3-fluorobenzyl)-6-oxo-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): 1.0249846
• LogD (pH = 7.4): 1.024985
• Log P: 1.024985
• 摩尔折射率: 100.9796 cm^3
• 极化性: 38.727 Å^3
• 极化表面积: 70.16 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: 2.39
• LOG S: -2.44
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3