2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 391798
• 分子式: C15H17F2N7O2
• 平均质量: 365.3379864
• 单一同位素质量: 365.14117926
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCc1nnn[nH]1
• InChI: InChI=1S/C15H17F2N7O2/c16-10-2-1-9(5-11(10)17)8-24-4-3-18-15(26)12(24)6-14(25)19-7-13-20-22-23-21-13/h1-2,5,12H,3-4,6-8H2,(H,18,26)(H,19,25)(H,20,21,22,23)
• InChIKey: GRQREFDYLFTGFL-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-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.562733
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9127436
• LogD (pH = 7.4): -2.2827861
• Log P: -1.6716224
• 摩尔折射率: 89.3164 cm^3
• 极化性: 32.54045 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.66
• LOG S: -1.76
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6