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

• ChemBase编号: 412755
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)17-10-9-16(20(25)22-17)21(26)24-12-11-23(13-15(24)3)18-7-5-6-8-19(18)27-4/h5-10,14-15H,11-13H2,1-4H3,(H,22,25)
• InChIKey: KXDVPQKMLPKGNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.330865
• LogD (pH = 7.4): 2.3310258
• Log P: 2.3312259
• 摩尔折射率: 107.9805 cm^3
• 极化性: 40.24763 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4