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

• ChemBase编号: 548633
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)OC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: COC(=O)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O5/c1-29-21(27)14-24-20(26)13-19-22(28)23-10-11-25(19)15-16-6-5-9-18(12-16)30-17-7-3-2-4-8-17/h2-9,12,19H,10-11,13-15H2,1H3,(H,23,28)(H,24,26)
• InChIKey: LVBFXBSQCPQWEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.273239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3899892
• LogD (pH = 7.4): 1.0832816
• Log P: 1.1056848
• 摩尔折射率: 109.7779 cm^3
• 极化性: 43.069168 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.0
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8