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

• ChemBase编号: 395886
• 分子式: C21H17FN2O2
• 平均质量: 348.3702832
• 单一同位素质量: 348.12740601
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H17FN2O2/c22-16-7-5-14(6-8-16)15-9-11-24(12-10-15)21(26)18-13-20(25)23-19-4-2-1-3-17(18)19/h1-9,13H,10-12H2,(H,23,25)
• InChIKey: YSIVPWCBQLVDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.031591
• LogD (pH = 7.4): 3.0315912
• Log P: 3.0315914
• 摩尔折射率: 100.592 cm^3
• 极化性: 36.75096 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: 2.8
• LOG S: -4.13
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2