ethyl 4-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 556213
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H32N4O4/c1-2-31-23(30)26-10-7-18(8-11-26)25-21(28)15-20-22(29)24-9-12-27(20)19-13-16-5-3-4-6-17(16)14-19/h3-6,18-20H,2,7-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: JUWKYWAEBMCJGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.299143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9953195
• LogD (pH = 7.4): 0.42682934
• Log P: 0.5996365
• 摩尔折射率: 116.5127 cm^3
• 极化性: 45.16669 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.9
• LOG S: -3.58
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4