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

• ChemBase编号: 356911
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1ccnc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O2/c1-15-22-7-9-25(15)12-11-24(2)19(27)13-18-20(28)23-8-10-26(18)14-16-3-5-17(21)6-4-16/h3-7,9,18H,8,10-14H2,1-2H3,(H,23,28)
• InChIKey: GXNUVCBHLVRQDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1922085
• LogD (pH = 7.4): 0.12243035
• Log P: 0.37788984
• 摩尔折射率: 104.1777 cm^3
• 极化性: 39.822624 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7