ethyl 2-(1-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase编号: 692074
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)Cc1cocc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C21H31N3O5/c1-2-29-19(26)13-21(7-4-3-5-8-21)23-18(25)12-17-20(27)22-9-10-24(17)14-16-6-11-28-15-16/h6,11,15,17H,2-5,7-10,12-14H2,1H3,(H,22,27)(H,23,25)
• InChIKey: RPDJPOYMBDOHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamido}cyclohexyl)acetate
• 别名: ethyl [1-({[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 13.662479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5879052
• LogD (pH = 7.4): 1.0517845
• Log P: 1.062503
• 摩尔折射率: 106.4023 cm^3
• 极化性: 41.80655 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -1.22
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 7