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

• ChemBase编号: 416083
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1C)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCc1ncccc1C
• InChI: InChI=1S/C21H25FN4O2/c1-15-5-4-9-23-18(15)8-10-24-20(27)13-19-21(28)25-11-12-26(19)14-16-6-2-3-7-17(16)22/h2-7,9,19H,8,10-14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: VWVDZKMKWILMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9260878
• LogD (pH = 7.4): 1.4525989
• Log P: 1.4629288
• 摩尔折射率: 104.5739 cm^3
• 极化性: 40.244476 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.35
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7