4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 623482
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCN(C(=O)C1C)CC(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)13-21-9-10-22(15(3)18(21)24)19(25)16-5-7-17(8-6-16)20(4)11-12-23/h5-8,14-15,23H,9-13H2,1-4H3
• InChIKey: IAAZIRUXUGDYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.579782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4490247
• LogD (pH = 7.4): 1.4491142
• Log P: 1.4491154
• 摩尔折射率: 99.62 cm^3
• 极化性: 37.50636 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.53
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6