2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 677838
• 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)CC1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C16H21N7O2/c24-15(18-11-14-19-21-22-20-14)10-13-16(25)17-7-9-23(13)8-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,25)(H,18,24)(H,19,20,21,22)
• InChIKey: NCMJOEDBZFOQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 3.993154
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6184192
• LogD (pH = 7.4): -2.3499548
• Log P: -2.6574764
• 摩尔折射率: 93.6386 cm^3
• 极化性: 34.75312 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -1.3
• LOG S: -1.9
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 7