N-{4-chloro-3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 570610
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CCC(=CC1)c1ccc(cc1)F)Cl
• InChI: InChI=1S/C20H18ClFN2O2/c1-13(25)23-17-6-7-19(21)18(12-17)20(26)24-10-8-15(9-11-24)14-2-4-16(22)5-3-14/h2-8,12H,9-11H2,1H3,(H,23,25)
• InChIKey: FCKMVUITIVZASH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4159458
• LogD (pH = 7.4): 3.4159455
• Log P: 3.4159458
• 摩尔折射率: 102.2956 cm^3
• 极化性: 37.51202 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: 3.56
• LOG S: -4.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3