N-[2-(4-chlorophenyl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 488427
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-29-19-4-2-3-17(13-19)15-26-12-11-25-22(28)20(26)14-21(27)24-10-9-16-5-7-18(23)8-6-16/h2-8,13,20H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: BUXRQFPNNMFVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.932145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6797649
• LogD (pH = 7.4): 2.4156525
• Log P: 2.4410279
• 摩尔折射率: 113.319 cm^3
• 极化性: 44.095497 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -2.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7