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

• ChemBase编号: 793887
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC(=CC1)c1ccccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-14-13-15(2)21(3)19(23)18(14)20(24)22-11-9-17(10-12-22)16-7-5-4-6-8-16/h4-9,13H,10-12H2,1-3H3
• InChIKey: ZZXZQIKYNROCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0738742
• LogD (pH = 7.4): 2.073875
• Log P: 2.073875
• 摩尔折射率: 98.2146 cm^3
• 极化性: 36.421753 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.21
• LOG S: -3.44
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2