2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 473333
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H24FN5O3/c1-13-9-24-15(10-23-13)11-25-19(27)8-18-20(28)22-5-6-26(18)12-14-3-4-16(29-2)7-17(14)21/h3-4,7,9-10,18H,5-6,8,11-12H2,1-2H3,(H,22,28)(H,25,27)
• InChIKey: RQXFJVKHUWWFES-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-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.663222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73778415
• LogD (pH = 7.4): -0.53480387
• Log P: -0.5314788
• 摩尔折射率: 103.7311 cm^3
• 极化性: 40.08524 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.7
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6