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

• ChemBase编号: 746832
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C24H23N3O2/c1-17-8-10-20(11-9-17)27-15-14-26(16-22(27)28)24(29)23-18(2)25-13-12-21(23)19-6-4-3-5-7-19/h3-13H,14-16H2,1-2H3
• InChIKey: VSAHIMXBRKMBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2949095
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8451827
• LogD (pH = 7.4): 2.9488976
• Log P: 2.9504092
• 摩尔折射率: 113.0506 cm^3
• 极化性: 44.190514 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3