1-[(3,4-dimethylphenyl)methyl]-4-(2-methylpyridin-4-yl)piperazin-2-one

• ChemBase编号: 662556
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CN(c2cc(ncc2)C)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Cc1nccc(c1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H23N3O/c1-14-4-5-17(10-15(14)2)12-22-9-8-21(13-19(22)23)18-6-7-20-16(3)11-18/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: XROANYFESBKLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methylpyridin-4-yl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methylpyridin-4-yl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(2-methyl-4-pyridinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.517698
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2455568
• LogD (pH = 7.4): 1.4555365
• Log P: 2.6931713
• 摩尔折射率: 93.3474 cm^3
• 极化性: 35.140633 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3