N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 327479
• 分子式: C20H25FN4O3S
• 平均质量: 420.5009032
• 单一同位素质量: 420.1631399
• SMILES: n1c(c(sc1CNC(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H25FN4O3S/c1-12-13(2)29-19(24-12)10-23-18(26)9-17-20(27)22-6-7-25(17)11-14-4-5-15(28-3)8-16(14)21/h4-5,8,17H,6-7,9-11H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: YTELOBXHIOWQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.546258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0038967
• LogD (pH = 7.4): 1.1970917
• Log P: 1.2002141
• 摩尔折射率: 108.1588 cm^3
• 极化性: 41.43751 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: 2.31
• LOG S: -2.29
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6