2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 488906
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CN(c2cc(C(=O)N)ccn2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H20N4O2/c1-12-7-13(2)9-15(8-12)22-6-5-21(11-17(22)23)16-10-14(18(19)24)3-4-20-16/h3-4,7-10H,5-6,11H2,1-2H3,(H2,19,24)
• InChIKey: GWONRJQZAMUFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.724957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8863655
• LogD (pH = 7.4): 1.9396576
• Log P: 1.9403841
• 摩尔折射率: 93.3128 cm^3
• 极化性: 34.36697 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.74
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3