N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 703623
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2S/c1-2-22(13-15-5-7-20-8-6-15)18(24)12-17-19(25)21-9-10-23(17)14-16-4-3-11-26-16/h3-8,11,17H,2,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: JHUCSVBDLFDINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.898627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12932943
• LogD (pH = 7.4): 0.9331541
• Log P: 0.9816863
• 摩尔折射率: 101.6743 cm^3
• 极化性: 39.314507 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -0.76
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6