4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 480234
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CN(C(=O)c2ccc(N(CCO)C)cc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-4-5-7-20(16)25-14-17(2)24(15-21(25)27)22(28)18-8-10-19(11-9-18)23(3)12-13-26/h4-11,17,26H,12-15H2,1-3H3
• InChIKey: MRRAFTULWXMBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.25742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.223912
• LogD (pH = 7.4): 2.2240016
• Log P: 2.2240028
• 摩尔折射率: 110.6195 cm^3
• 极化性: 41.47819 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5