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

• ChemBase编号: 795597
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H23N3O2/c1-15-7-9-17(10-8-15)23-12-11-22(14-19(23)24)20(25)16-5-4-6-18(13-16)21(2)3/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: ZGGMGPMSGWIKQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4902978
• LogD (pH = 7.4): 2.497438
• Log P: 2.4975297
• 摩尔折射率: 99.9084 cm^3
• 极化性: 37.17248 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: 1.83
• LOG S: -3.22
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3