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

• ChemBase编号: 424578
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCn1cncc1
• InChI: InChI=1S/C19H24FN5O2/c20-16-4-2-15(3-5-16)13-25-11-8-23-19(27)17(25)12-18(26)22-6-1-9-24-10-7-21-14-24/h2-5,7,10,14,17H,1,6,8-9,11-13H2,(H,22,26)(H,23,27)
• InChIKey: GAEOJIFOZSACCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.414121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96615565
• LogD (pH = 7.4): 0.009784713
• Log P: 0.09110878
• 摩尔折射率: 99.7057 cm^3
• 极化性: 38.06433 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.75
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8