3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 840351
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)c([nH]c(cc1=O)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-11-18(24)19(15(3)21-13)20(25)23-10-9-22(12-14(23)2)16-5-7-17(26-4)8-6-16/h5-8,11,14H,9-10,12H2,1-4H3,(H,21,24)
• InChIKey: OPZSKXDBYLKNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.781959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8832349
• LogD (pH = 7.4): 1.9024256
• Log P: 1.9026933
• 摩尔折射率: 104.3751 cm^3
• 极化性: 38.40578 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3