3-[4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 762284
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C(CN(CC2)Cc2ccccc2)CO)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: OCC1CN(CCN1C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-14-10-18(19(25)21-15(14)2)20(26)23-9-8-22(12-17(23)13-24)11-16-6-4-3-5-7-16/h3-7,10,17,24H,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: PDVWHRVBGVCOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-benzyl-2-(hydroxymethyl)piperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-benzyl-2-(hydroxymethyl)-1-piperazinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8909463
• LogD (pH = 7.4): 0.4817461
• Log P: 0.6312062
• 摩尔折射率: 102.4615 cm^3
• 极化性: 38.73155 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4