4-(2-hydroxypropanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 526762
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)C(O)C)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)C(O)C
• InChI: InChI=1S/C15H20N2O3/c1-11-4-3-5-13(8-11)9-16-6-7-17(10-14(16)19)15(20)12(2)18/h3-5,8,12,18H,6-7,9-10H2,1-2H3
• InChIKey: CHWHOXXSACEVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypropanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-hydroxypropanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-lactoyl-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.471967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35334238
• LogD (pH = 7.4): 0.35334203
• Log P: 0.35334238
• 摩尔折射率: 75.8404 cm^3
• 极化性: 29.145393 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3