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

• ChemBase编号: 677217
• 分子式: C21H33N3O5
• 平均质量: 407.50382
• 单一同位素质量: 407.24202117
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCCOC(C)C
• InChI: InChI=1S/C21H33N3O5/c1-15(2)29-11-5-8-22-20(25)13-17-21(26)23-9-10-24(17)14-16-6-7-18(27-3)19(12-16)28-4/h6-7,12,15,17H,5,8-11,13-14H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: KPWRAMKBXUBTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.05362765
• LogD (pH = 7.4): 0.44062644
• Log P: 0.45254487
• 摩尔折射率: 110.6861 cm^3
• 极化性: 43.23617 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.42
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8