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

• ChemBase编号: 476323
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCC(=CC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N2O2/c26-22-20(11-12-21(24-22)19-9-5-2-6-10-19)23(27)25-15-13-18(14-16-25)17-7-3-1-4-8-17/h1-13H,14-16H2,(H,24,26)
• InChIKey: ZTSZCNSDOWPQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109072
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7026598
• LogD (pH = 7.4): 2.7019186
• Log P: 2.7026696
• 摩尔折射率: 108.8999 cm^3
• 极化性: 40.5744 Å^3
• 极化表面积: 49.41 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: 3.14
• LOG S: -4.48
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3