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

• ChemBase编号: 662421
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H26N4O3S/c23-16(19-6-9-21-8-2-1-5-17(21)24)12-15-18(25)20-7-10-22(15)13-14-4-3-11-26-14/h3-4,11,15H,1-2,5-10,12-13H2,(H,19,23)(H,20,25)
• InChIKey: SUAJUUXSIGIMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2248288
• LogD (pH = 7.4): -0.23953258
• Log P: -0.18848795
• 摩尔折射率: 99.3599 cm^3
• 极化性: 38.51772 Å^3
• 极化表面积: 81.75 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: 1.29
• LOG S: -0.47
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7