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

• ChemBase编号: 483261
• 分子式: C15H18FN7O2
• 平均质量: 347.3475232
• 单一同位素质量: 347.15060107
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2c(F)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1nnn[nH]1
• InChI: InChI=1S/C15H18FN7O2/c16-11-4-2-1-3-10(11)9-23-6-5-17-15(25)12(23)7-14(24)18-8-13-19-21-22-20-13/h1-4,12H,5-9H2,(H,17,25)(H,18,24)(H,19,20,21,22)
• InChIKey: NVAGJPRAWDPHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.9311776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.112998
• LogD (pH = 7.4): -2.4260013
• Log P: -1.9912044
• 摩尔折射率: 89.1 cm^3
• 极化性: 32.74661 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: -1.62
• LOG S: -1.66
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6