3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 833767
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C22H23FN2O2/c1-24-20-5-3-2-4-17(20)14-19(21(24)26)22(27)25-12-10-16(11-13-25)15-6-8-18(23)9-7-15/h6-10,14H,2-5,11-13H2,1H3
• InChIKey: DWEKGNRVMZQCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7199414
• LogD (pH = 7.4): 2.719942
• Log P: 2.719942
• 摩尔折射率: 105.7538 cm^3
• 极化性: 39.02715 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: 2.96
• LOG S: -4.4
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2