4-(3-methoxybenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 374767
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-21(2)14-22(20(25)15-6-5-7-18(12-15)27-4)13-19(24)23(21)16-8-10-17(26-3)11-9-16/h5-12H,13-14H2,1-4H3
• InChIKey: ITSSHHRXSSHARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxybenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-(3-methoxybenzoyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(3-methoxybenzoyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.253041
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2578738
• LogD (pH = 7.4): 2.2578738
• Log P: 2.2578738
• 摩尔折射率: 102.422 cm^3
• 极化性: 39.312 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -2.75
• 极化表面积: 59.08 Å^2