methyl 4-[(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)methyl]benzoate

• ChemBase编号: 712216
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(C(=O)OC)cc1)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H27N3O4/c1-16-5-3-4-6-19(16)15-26-12-11-24-22(28)20(26)13-21(27)25-14-17-7-9-18(10-8-17)23(29)30-2/h3-10,20H,11-15H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: PQERJWNMBYZEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)methyl]benzoate
• IUPAC传统名: methyl 4-[(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)methyl]benzoate
• 别名: methyl 4-[({[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.07211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8644124
• LogD (pH = 7.4): 2.1167893
• Log P: 2.2228916
• 摩尔折射率: 114.3625 cm^3
• 极化性: 44.051907 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.24
• LOG S: -2.3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7