ethyl 2-(1-{2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}cyclohexyl)acetate

• ChemBase编号: 667504
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C21H31N3O4S/c1-2-28-19(26)14-21(8-4-3-5-9-21)23-18(25)13-17-20(27)22-10-11-24(17)15-16-7-6-12-29-16/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H,22,27)(H,23,25)
• InChIKey: UTODDPLBCGLRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92962164
• LogD (pH = 7.4): 1.7981474
• Log P: 1.8351389
• 摩尔折射率: 110.7788 cm^3
• 极化性: 43.58796 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.08
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7