3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 362134
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-14-12-18(19(25)22-15(14)2)20(26)23-10-11-24(21(3,4)13-23)16-6-8-17(27-5)9-7-16/h6-9,12H,10-11,13H2,1-5H3,(H,22,25)
• InChIKey: BKQLNOBWALIDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9539137
• LogD (pH = 7.4): 1.9673967
• Log P: 1.9676687
• 摩尔折射率: 107.9051 cm^3
• 极化性: 40.245224 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: 1.74
• LOG S: -3.38
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3