5-acetyl-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 787636
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H21FN2O4/c1-12-17(13(2)24)11-18(19(25)22-12)20(26)23-9-7-16(8-10-23)27-15-5-3-14(21)4-6-15/h3-6,11,16H,7-10H2,1-2H3,(H,22,25)
• InChIKey: HBDLSUOZPYCNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.188949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0061716
• LogD (pH = 7.4): 1.0055548
• Log P: 1.0061798
• 摩尔折射率: 99.3052 cm^3
• 极化性: 37.06134 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4