2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 823554
• 分子式: C20H26FN5O3S
• 平均质量: 435.5155432
• 单一同位素质量: 435.17403894
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C20H26FN5O3S/c1-25-8-5-24-20(25)30-10-7-22-18(27)12-17-19(28)23-6-9-26(17)13-14-3-4-15(29-2)11-16(14)21/h3-5,8,11,17H,6-7,9-10,12-13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: RMNAQGPCMKBBGG-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-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.978805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52050316
• LogD (pH = 7.4): 0.91960174
• Log P: 0.9262595
• 摩尔折射率: 113.7389 cm^3
• 极化性: 43.60094 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.54
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8