N-[(3-chlorophenyl)methyl]-2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 816440
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(Cl)ccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O4/c1-29-19-8-4-6-16(21(19)30-2)14-26-10-9-24-22(28)18(26)12-20(27)25-13-15-5-3-7-17(23)11-15/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: FTAROTVCAIMQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.269224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5768236
• LogD (pH = 7.4): 1.985927
• Log P: 1.9946954
• 摩尔折射率: 115.0272 cm^3
• 极化性: 44.790714 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -1.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6