1-methyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 743350
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H23N3O2/c1-15-4-3-5-16(12-15)13-21-8-10-22(11-9-21)19(24)17-6-7-18(23)20(2)14-17/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: GMPIEGYTNFDXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27324468
• LogD (pH = 7.4): 1.1994655
• Log P: 1.4010154
• 摩尔折射率: 96.2607 cm^3
• 极化性: 36.19131 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.76
• LOG S: -2.22
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3