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

• ChemBase编号: 736647
• 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(c(c([nH]c1=O)C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-12-23(17-8-6-7-9-18(17)27-5)10-11-24(13)21(26)19-15(3)14(2)16(4)22-20(19)25/h6-9,13H,10-12H2,1-5H3,(H,22,25)
• InChIKey: FUUKTRWIVIMSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.285013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9300936
• LogD (pH = 7.4): 1.9303987
• Log P: 1.9304533
• 摩尔折射率: 107.5489 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3