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

• ChemBase编号: 530291
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-22-8-7-18(14-19(22)24)20(25)23-11-9-21(10-12-23)15-17-6-4-5-16(2)13-17/h4-8,13-14H,3,9-12,15H2,1-2H3
• InChIKey: LFWDORCFLIHYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08356305
• LogD (pH = 7.4): 1.5562733
• Log P: 1.7578233
• 摩尔折射率: 101.0093 cm^3
• 极化性: 38.033787 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4