4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 830982
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C20H21ClN2O3/c1-13-4-5-15(21)12-18(13)20(25)22-10-11-23(19(24)14(22)2)16-6-8-17(26-3)9-7-16/h4-9,12,14H,10-11H2,1-3H3
• InChIKey: SYIHWXPXNZQHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(5-chloro-2-methylbenzoyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.313854
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4046235
• LogD (pH = 7.4): 3.4046235
• Log P: 3.4046235
• 摩尔折射率: 101.2417 cm^3
• 极化性: 38.592888 Å^3
• 极化表面积: 49.85 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: 2.72
• LOG S: -4.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3