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

• ChemBase编号: 563920
• 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)NCc1ncccc1C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1ncccc1C
• InChI: InChI=1S/C20H23FN4O2/c1-14-4-3-7-22-17(14)12-24-19(26)11-18-20(27)23-8-9-25(18)13-15-5-2-6-16(21)10-15/h2-7,10,18H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: MHVNDSQJFKTRNK-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-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Log P: 1.2259161
• 摩尔折射率: 99.8745 cm^3
• 极化性: 38.40715 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
• Acid pKa: 13.309702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6877521
• LogD (pH = 7.4): 1.2138298

Provided by Chembridge

• Log P: 1.92
• LOG S: -2.06
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2