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

• ChemBase编号: 581146
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N5O2/c1-2-25-7-5-22-17(25)11-24-18(27)10-16-19(28)23-6-8-26(16)12-13-3-4-14(20)15(21)9-13/h3-5,7,9,16H,2,6,8,10-12H2,1H3,(H,23,28)(H,24,27)
• InChIKey: BTUCLRDLUQJQQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.132245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18737566
• LogD (pH = 7.4): 0.50693995
• Log P: 0.52657765
• 摩尔折射率: 99.6559 cm^3
• 极化性: 37.7232 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.41
• LOG S: -2.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6