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

• ChemBase编号: 416516
• 分子式: C19H23FN4O3S
• 平均质量: 406.4743232
• 单一同位素质量: 406.14748984
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H23FN4O3S/c1-12-23-14(11-28-12)9-22-18(25)8-17-19(26)21-5-6-24(17)10-13-3-4-15(27-2)7-16(13)20/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: UPMBSRNMRUGUGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35019383
• LogD (pH = 7.4): 0.55107814
• Log P: 0.55435336
• 摩尔折射率: 103.1025 cm^3
• 极化性: 39.685925 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: 1.86
• LOG S: -1.89
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6