4-acetyl-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperazine-1-carboxamide

• ChemBase编号: 585209
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCN(C(=O)C)CC1)Nc1c(c(C(=O)NCCOC)ccc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H26N4O4/c1-13-15(17(24)19-7-12-26-3)5-4-6-16(13)20-18(25)22-10-8-21(9-11-22)14(2)23/h4-6H,7-12H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: ARNIYXZLHHDAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-acetyl-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperazine-1-carboxamide
• 别名: 4-acetyl-N-(3-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.060461298
• LogD (pH = 7.4): -0.06046164
• Log P: -0.060461063
• 摩尔折射率: 99.7722 cm^3
• 极化性: 36.908752 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.87
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5