2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 704549
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CN(CC(=O)NCC2OCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(CN1CCN(C(=O)C1)c1ccccc1C)NCC1CCCO1
• InChI: InChI=1S/C18H25N3O3/c1-14-5-2-3-7-16(14)21-9-8-20(13-18(21)23)12-17(22)19-11-15-6-4-10-24-15/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,19,22)
• InChIKey: ONYLRQXFLUCBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.36083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5914047
• LogD (pH = 7.4): 0.6213278
• Log P: 0.621723
• 摩尔折射率: 91.5963 cm^3
• 极化性: 35.526062 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5