2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 557646
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCOC(C)C
• InChI: InChI=1S/C22H35N3O4/c1-15(2)29-12-6-9-23-21(26)13-19-22(27)24-10-11-25(19)14-18-7-8-20(28-5)17(4)16(18)3/h7-8,15,19H,6,9-14H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: YYYDODBCADVLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: N-(3-isopropoxypropyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-isopropoxypropyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.980268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5517278
• LogD (pH = 7.4): 1.579712
• Log P: 1.6370589
• 摩尔折射率: 114.3053 cm^3
• 极化性: 44.227604 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8