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

• ChemBase编号: 535570
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(C(=O)CN(C(=O)c2c(ccnc2)C)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)c1cnccc1C
• InChI: InChI=1S/C24H23N3O2/c1-17-12-13-25-14-21(17)24(29)26-16-23(28)27(15-18(26)2)22-11-7-6-10-20(22)19-8-4-3-5-9-19/h3-14,18H,15-16H2,1-2H3
• InChIKey: JFYXKMABPPBGDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.189591
• LogD (pH = 7.4): 3.2349951
• Log P: 3.2356138
• 摩尔折射率: 112.8779 cm^3
• 极化性: 44.26444 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: 2.7
• LOG S: -4.32
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3