2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 395521
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)CCCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H26N4O4/c23-16(19-5-8-21-7-2-1-3-17(21)24)11-15-18(25)20-6-9-22(15)12-14-4-10-26-13-14/h4,10,13,15H,1-3,5-9,11-12H2,(H,19,23)(H,20,25)
• InChIKey: VNAJRRHDZOTOMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5366335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5331281
• LogD (pH = 7.4): -0.9758348
• Log P: -0.9611238
• 摩尔折射率: 94.9834 cm^3
• 极化性: 36.737816 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: 0.42
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 7