2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 576242
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)6-10-21-11-8-20-18(25)15(21)13-16(23)19-7-12-22-9-4-3-5-17(22)24/h6,15H,3-5,7-13H2,1-2H3,(H,19,23)(H,20,25)
• InChIKey: MIPHYZTUGQXQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.12546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5459082
• LogD (pH = 7.4): -0.521398
• Log P: -0.46459636
• 摩尔折射率: 96.9756 cm^3
• 极化性: 37.358223 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: 1.69
• LOG S: -0.51
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7