methyl 4-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 785807
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C20H23N3O4/c1-26-16-9-7-15(8-10-16)17-5-3-4-6-18(17)21-19(24)22-11-13-23(14-12-22)20(25)27-2/h3-10H,11-14H2,1-2H3,(H,21,24)
• InChIKey: HCFREGQOTHXGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[2-(4-methoxyphenyl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-{[(4'-methoxybiphenyl-2-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.784528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.507622
• LogD (pH = 7.4): 2.5076203
• Log P: 2.507622
• 摩尔折射率: 102.9354 cm^3
• 极化性: 40.181396 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.5
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4