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

• ChemBase编号: 473782
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-5-25-18(4)14-17(3)20(22(25)27)21(26)24-12-10-23(11-13-24)15-19-9-7-6-8-16(19)2/h6-9,14H,5,10-13,15H2,1-4H3
• InChIKey: SJAVIVCTHYNWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-{[4-(2-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): 0.52226555
• LogD (pH = 7.4): 2.0852728
• Log P: 2.3554466
• 摩尔折射率: 111.1855 cm^3
• 极化性: 41.72007 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.99
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4