methyl 1-(2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 851312
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O4/c1-28-20(27)15-6-9-23(10-7-15)18(25)12-17-19(26)22-8-11-24(17)13-14-2-4-16(21)5-3-14/h2-5,15,17H,6-13H2,1H3,(H,22,26)
• InChIKey: JKPHUWVZLPXEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• 别名: methyl 1-{[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.369938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048369806
• LogD (pH = 7.4): 0.55448467
• Log P: 0.5669029
• 摩尔折射率: 100.9475 cm^3
• 极化性: 39.09905 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.56
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5