3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 738217
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc([nH]c1=O)C(C)C)c1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)18-10-9-17(20(25)22-18)21(26)24-12-11-23(13-16(24)4)19-8-6-5-7-15(19)3/h5-10,14,16H,11-13H2,1-4H3,(H,22,25)
• InChIKey: CANBALGICUDLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9938612
• LogD (pH = 7.4): 3.0020156
• Log P: 3.0023186
• 摩尔折射率: 106.5585 cm^3
• 极化性: 39.49118 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3