1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 783225
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(F)cc3)CNCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(C)c([nH]c1=O)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c1-11-9-15(17(25)22-12(11)2)19(27)24-8-7-21-10-16(24)18(26)23-14-5-3-13(20)4-6-14/h3-6,9,16,21H,7-8,10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: KNLBXLLEPQSEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.996927
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1503772
• LogD (pH = 7.4): 0.25468567
• Log P: 0.42096356
• 摩尔折射率: 100.9153 cm^3
• 极化性: 37.188206 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.49
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3