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

• ChemBase编号: 423631
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1nnn[nH]1
• InChI: InChI=1S/C16H21N7O2/c1-11-4-2-3-5-12(11)10-23-7-6-17-16(25)13(23)8-15(24)18-9-14-19-21-22-20-14/h2-5,13H,6-10H2,1H3,(H,17,25)(H,18,24)(H,19,20,21,22)
• InChIKey: QIIBYTXTZWKGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9899614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3893757
• LogD (pH = 7.4): -2.1220198
• Log P: -2.4287238
• 摩尔折射率: 93.9248 cm^3
• 极化性: 34.750412 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: -1.21
• LOG S: -1.98
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6