ethyl 4-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 431638
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O4/c1-2-30-22(29)26-13-9-18(10-14-26)24-20(27)16-19-21(28)23-11-15-25(19)12-8-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3,(H,23,28)(H,24,27)
• InChIKey: JJLHKJQGDFBVNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81959534
• LogD (pH = 7.4): 0.40245873
• Log P: 0.49998096
• 摩尔折射率: 113.5329 cm^3
• 极化性: 44.128983 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6