methyl 2-(N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamido)acetate

• ChemBase编号: 734062
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H27N3O4/c1-25(16-22(28)30-2)21(27)14-20-23(29)24-12-13-26(20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3,(H,24,29)
• InChIKey: WYNQIUCTIORQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamido)acetate
• IUPAC传统名: methyl 2-(N-methyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamido)acetate
• 别名: methyl N-{[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.124704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20959322
• LogD (pH = 7.4): 1.3894746
• Log P: 1.4762989
• 摩尔折射率: 113.57 cm^3
• 极化性: 45.502945 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -1.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7