ethyl 4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)piperidine-1-carboxylate

• ChemBase编号: 702294
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O4/c1-3-30-22(29)25-11-8-18(9-12-25)24-20(27)14-19-21(28)23-10-13-26(19)15-17-6-4-16(2)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: IRRDFCFDLISIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3166784
• LogD (pH = 7.4): 0.67308384
• Log P: 0.7247411
• 摩尔折射率: 113.8191 cm^3
• 极化性: 44.12598 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.2
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5