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

• ChemBase编号: 526227
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C23H27N3O5/c1-25(16-22(28)30-2)21(27)14-20-23(29)24-11-12-26(20)15-17-7-6-10-19(13-17)31-18-8-4-3-5-9-18/h3-10,13,20H,11-12,14-16H2,1-2H3,(H,24,29)
• InChIKey: PPKXJLNLOPTTQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5743693
• LogD (pH = 7.4): 1.3044086
• Log P: 1.3293608
• 摩尔折射率: 114.6746 cm^3
• 极化性: 44.9062 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 3.83
• LOG S: -2.36
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8