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

• ChemBase编号: 545144
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H30N4O3S/c1-14-15(2)20(29-5)7-6-17(14)11-26-9-8-23-22(28)19(26)10-21(27)25(4)12-18-13-30-16(3)24-18/h6-7,13,19H,8-12H2,1-5H3,(H,23,28)
• InChIKey: MBEDKUXXCCKOEQ-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-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.690874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58890873
• LogD (pH = 7.4): 1.6065118
• Log P: 1.6621703
• 摩尔折射率: 117.8652 cm^3
• 极化性: 45.312164 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.52
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6