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

• ChemBase编号: 428558
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1sccc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(20-7-5-15-4-2-10-25-15)11-16-18(24)21-8-9-22(16)13-14-3-1-6-19-12-14/h1-4,6,10,12,16H,5,7-9,11,13H2,(H,20,23)(H,21,24)
• InChIKey: DVPXHQVWCDHAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10150342
• LogD (pH = 7.4): 0.67440104
• Log P: 0.68986344
• 摩尔折射率: 96.8944 cm^3
• 极化性: 37.478287 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.14
• LOG S: -1.5
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7