4-(3-chloro-2-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 650834
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-13-16(7-4-8-17(13)20)19(24)21-9-10-22(18(23)12-21)14-5-3-6-15(11-14)25-2/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: UOLULNPEKIQLJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2868805
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8358593
• LogD (pH = 7.4): 2.8358593
• Log P: 2.8358593
• 摩尔折射率: 96.7478 cm^3
• 极化性: 36.760677 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: 2.49
• LOG S: -3.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3