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

• ChemBase编号: 592866
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C20H23N3O3/c1-15-5-3-4-6-18(15)16-7-9-17(10-8-16)21-19(24)22-11-13-23(14-12-22)20(25)26-2/h3-10H,11-14H2,1-2H3,(H,21,24)
• InChIKey: GXOOVVOCSAAOHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.371006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1787145
• LogD (pH = 7.4): 3.178714
• Log P: 3.1787145
• 摩尔折射率: 101.5134 cm^3
• 极化性: 39.42755 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3