4-(2-methoxy-6-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 668637
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N1CC(=O)N(c2cc(OC)ccc2)CC1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1c(C)cccc1OC
• InChI: InChI=1S/C20H22N2O4/c1-14-6-4-9-17(26-3)19(14)20(24)21-10-11-22(18(23)13-21)15-7-5-8-16(12-15)25-2/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: IEVFPVMVRNQMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-6-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-methoxy-6-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2-methoxy-6-methylbenzoyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0741434
• LogD (pH = 7.4): 2.0741434
• Log P: 2.0741434
• 摩尔折射率: 98.4062 cm^3
• 极化性: 37.40228 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4