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

• ChemBase编号: 736483
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)CC)Cc1c(F)cccc1
• Canonical SMILES: CCC(=O)NCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C18H25FN4O3/c1-2-16(24)20-7-8-21-17(25)11-15-18(26)22-9-10-23(15)12-13-5-3-4-6-14(13)19/h3-6,15H,2,7-12H2,1H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: HFEQPBVYXCMIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)ethyl]propanamide
• IUPAC传统名: N-[2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)ethyl]propanamide
• 别名: N-[2-({2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.327401
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5590414
• LogD (pH = 7.4): -0.16175793
• Log P: -0.15337923
• 摩尔折射率: 94.9203 cm^3
• 极化性: 36.57647 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.26
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8