N-(5-carbamoyl-2-methylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 636982
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-12-3-4-13(15(17)21)11-14(12)18-16(22)20-7-5-19(6-8-20)9-10-23-2/h3-4,11H,5-10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: RRXJKLLLJGTXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9150854
• LogD (pH = 7.4): 0.37204608
• Log P: 0.48896852
• 摩尔折射率: 90.6043 cm^3
• 极化性: 33.507015 Å^3
• 极化表面积: 87.9 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: -0.13
• LOG S: -2.73
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5