6-ethyl-4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 738805
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O2/c1-2-17-11-15(12-18(23)21-17)19(24)22-9-7-14(8-10-22)13-3-5-16(20)6-4-13/h3-7,11-12H,2,8-10H2,1H3,(H,21,23)
• InChIKey: FNHVRQBAMCNWLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1198702
• LogD (pH = 7.4): 2.1197612
• Log P: 2.1198728
• 摩尔折射率: 93.7012 cm^3
• 极化性: 34.235878 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: 2.08
• LOG S: -3.36
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3