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

• ChemBase编号: 735053
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C20H26N4O3S/c1-13-8-15(4-5-18(13)27-3)11-24-7-6-21-20(26)17(24)9-19(25)22-10-16-12-28-14(2)23-16/h4-5,8,12,17H,6-7,9-11H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: NBDSMYPBUGQZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.548108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11345804
• LogD (pH = 7.4): 0.8960777
• Log P: 0.92507285
• 摩尔折射率: 107.9273 cm^3
• 极化性: 41.716003 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.08
• LOG S: -2.21
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6