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

• ChemBase编号: 633156
• 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)NCCc1cnccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C20H23FN4O2/c21-17-6-2-1-5-16(17)14-25-11-10-24-20(27)18(25)12-19(26)23-9-7-15-4-3-8-22-13-15/h1-6,8,13,18H,7,9-12,14H2,(H,23,26)(H,24,27)
• InChIKey: KQCMXPYOAQTUJX-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-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.305345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42312953
• LogD (pH = 7.4): 0.9099995
• Log P: 0.919684
• 摩尔折射率: 100.1105 cm^3
• 极化性: 38.482628 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: 1.64
• LOG S: -1.83
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7