4-(3-ethoxypropanoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 404132
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN(C(=O)CCOCC)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CCOCCC(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C17H24N2O3/c1-4-22-10-9-16(20)18-12-17(21)19(11-14(18)3)15-8-6-5-7-13(15)2/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: QKLYSFQNIDIXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethoxypropanoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-ethoxypropanoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(3-ethoxypropanoyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.28962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3715857
• LogD (pH = 7.4): 1.3715857
• Log P: 1.3715857
• 摩尔折射率: 85.1295 cm^3
• 极化性: 32.882572 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5