5-methyl-1-(4-methylphenyl)-4-(4-methylpyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 520203
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2c(ccnc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnccc1C
• InChI: InChI=1S/C19H21N3O2/c1-13-4-6-16(7-5-13)22-11-15(3)21(12-18(22)23)19(24)17-10-20-9-8-14(17)2/h4-10,15H,11-12H2,1-3H3
• InChIKey: IGWIAEHZJRDRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(4-methylpyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(4-methylpyridine-3-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[(4-methyl-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283298
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.055787
• LogD (pH = 7.4): 2.1011913
• Log P: 2.10181
• 摩尔折射率: 92.7829 cm^3
• 极化性: 35.06058 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2