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

• ChemBase编号: 545909
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C24H29N3O5/c1-3-31-23(29)17-26(2)22(28)15-21-24(30)25-12-13-27(21)16-18-8-7-11-20(14-18)32-19-9-5-4-6-10-19/h4-11,14,21H,3,12-13,15-17H2,1-2H3,(H,25,30)
• InChIKey: XADXALIKYBXRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamido)acetate
• IUPAC传统名: ethyl 2-(N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamido)acetate
• 别名: ethyl N-methyl-N-{[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetyl}glycinate

理论计算性质

JChem

• Acid pKa: 13.628594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.931177
• LogD (pH = 7.4): 1.661215
• Log P: 1.6861688
• 摩尔折射率: 119.4232 cm^3
• 极化性: 46.743916 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.94
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8