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

• ChemBase编号: 593508
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(C(=O)OCC)CC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C19H28N4O4S/c1-2-27-19(26)22-8-5-14(6-9-22)21-17(24)12-16-18(25)20-7-10-23(16)13-15-4-3-11-28-15/h3-4,11,14,16H,2,5-10,12-13H2,1H3,(H,20,25)(H,21,24)
• InChIKey: HEVZUTCWYKTLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.84261996
• LogD (pH = 7.4): 0.081100225
• Log P: 0.12420111
• 摩尔折射率: 105.6678 cm^3
• 极化性: 41.078617 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: 1.38
• LOG S: -2.68
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5