methyl 4-[(3-carbamoyl-4-methoxyphenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 713829
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)N)OC
• InChI: InChI=1S/C15H20N4O5/c1-23-12-4-3-10(9-11(12)13(16)20)17-14(21)18-5-7-19(8-6-18)15(22)24-2/h3-4,9H,5-8H2,1-2H3,(H2,16,20)(H,17,21)
• InChIKey: UBWVCMIWVWPARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-carbamoyl-4-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(3-carbamoyl-4-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-({[3-(aminocarbonyl)-4-methoxyphenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.169775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28896326
• LogD (pH = 7.4): -0.28896293
• Log P: -0.28896314
• 摩尔折射率: 86.8776 cm^3
• 极化性: 32.222458 Å^3
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.31
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 4