4-[3-(dimethylamino)benzoyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 412195
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H25N3O2/c1-15-8-10-18(11-9-15)24-13-16(2)23(14-20(24)25)21(26)17-6-5-7-19(12-17)22(3)4/h5-12,16H,13-14H2,1-4H3
• InChIKey: TVZPGKANERVIOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.906898
• LogD (pH = 7.4): 2.9140134
• Log P: 2.914105
• 摩尔折射率: 104.3272 cm^3
• 极化性: 39.014275 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3