2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 742424
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1ccncc1C
• InChI: InChI=1S/C20H23FN4O2/c1-14-11-22-6-5-16(14)12-24-19(26)10-18-20(27)23-7-8-25(18)13-15-3-2-4-17(21)9-15/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: HYNGMMBNIRNZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.344823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35435453
• LogD (pH = 7.4): 1.1268336
• Log P: 1.1444442
• 摩尔折射率: 100.3967 cm^3
• 极化性: 38.406082 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.81
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6