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

• ChemBase编号: 490590
• 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)NCCc1ncsc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1cscn1
• InChI: InChI=1S/C19H23FN4O3S/c1-27-15-3-2-13(16(20)8-15)10-24-7-6-22-19(26)17(24)9-18(25)21-5-4-14-11-28-12-23-14/h2-3,8,11-12,17H,4-7,9-10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: UCJWZWTVIAGKPP-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-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.863305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43989617
• LogD (pH = 7.4): 0.6645239
• Log P: 0.6683014
• 摩尔折射率: 103.3612 cm^3
• 极化性: 39.76447 Å^3
• 极化表面积: 83.56 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: 1.54
• LOG S: -1.76
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7