3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 602328
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-15(2)21-19(25)18(14)20(26)23-9-7-22(8-10-23)12-16-5-3-4-6-17(16)13-24/h3-6,11,24H,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: IBWDMSCBWHLOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}carbonyl)-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78483933
• LogD (pH = 7.4): 0.40489128
• Log P: 0.4941914
• 摩尔折射率: 103.3149 cm^3
• 极化性: 38.724926 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: 0.74
• LOG S: -2.43
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4