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

• ChemBase编号: 847910
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H25N3O3/c1-16-3-7-19(8-4-16)24-12-11-23(15-20(24)26)21(27)17-5-9-18(10-6-17)22(2)13-14-25/h3-10,25H,11-15H2,1-2H3
• InChIKey: IXLHQWNVYGFAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8073363
• LogD (pH = 7.4): 1.8074266
• Log P: 1.8074278
• 摩尔折射率: 106.2007 cm^3
• 极化性: 39.637497 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: 1.28
• LOG S: -2.97
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5