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

• ChemBase编号: 658915
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCn1ccnc1C
• InChI: InChI=1S/C20H26FN5O2/c1-15-22-8-11-25(15)10-2-7-23-19(27)13-18-20(28)24-9-12-26(18)14-16-3-5-17(21)6-4-16/h3-6,8,11,18H,2,7,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: ZUIIKAPXTGCOEH-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-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• 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
• Acid pKa: 13.428064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3231342
• LogD (pH = 7.4): -0.04346039
• Log P: 0.21417351
• 摩尔折射率: 104.1464 cm^3
• 极化性: 39.82271 Å^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.31