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

• ChemBase编号: 678621
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C18H25N7O2/c1-13-5-2-3-6-14(13)12-25-10-9-20-18(27)15(25)11-17(26)19-8-4-7-16-21-23-24-22-16/h2-3,5-6,15H,4,7-12H2,1H3,(H,19,26)(H,20,27)(H,21,22,23,24)
• InChIKey: UVHALRKIPDNLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4426064
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8128548
• LogD (pH = 7.4): -1.5826949
• Log P: -1.7625581
• 摩尔折射率: 103.3792 cm^3
• 极化性: 38.41749 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.51
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 8