4-(2-methoxypyridine-4-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 783408
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-4-6-16(7-5-13)22-11-14(2)21(12-18(22)23)19(24)15-8-9-20-17(10-15)25-3/h4-10,14H,11-12H2,1-3H3
• InChIKey: VZLCVTKWYSZIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridine-4-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-methoxypyridine-4-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(2-methoxyisonicotinoyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0251508
• LogD (pH = 7.4): 2.0251744
• Log P: 2.0251749
• 摩尔折射率: 94.5184 cm^3
• 极化性: 35.829414 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.1
• LOG S: -3.47
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3