methyl N-{2-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 317933
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)OC)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CC(=O)N(CC1C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-15-13-24(20(26)14-23(15)19(25)12-22-21(27)28-2)18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,27)
• InChIKey: VXVKZAUGKNVMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(2-biphenylyl)-2-methyl-5-oxo-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.4997015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5996984
• LogD (pH = 7.4): 1.5996981
• Log P: 1.5996984
• 摩尔折射率: 103.7502 cm^3
• 极化性: 41.42182 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.68
• LOG S: -4.27
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5