4,6-dimethyl-3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 337878
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-13-12-14(2)20-18(22)17(13)19(23)21-10-8-16(9-11-21)15-6-4-3-5-7-15/h3-8,12H,9-11H2,1-2H3,(H,20,22)
• InChIKey: IXXBLNYCSHWXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.0338745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8501974
• LogD (pH = 7.4): 1.8501096
• Log P: 1.850199
• 摩尔折射率: 93.3179 cm^3
• 极化性: 34.57818 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2