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

• ChemBase编号: 548613
• 分子式: C17H23N7O4
• 平均质量: 389.40902
• 单一同位素质量: 389.18115225
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2nnn[nH]2)cc(c1)OC
• InChI: InChI=1S/C17H23N7O4/c1-27-12-5-11(6-13(7-12)28-2)10-24-4-3-18-17(26)14(24)8-16(25)19-9-15-20-22-23-21-15/h5-7,14H,3-4,8-10H2,1-2H3,(H,18,26)(H,19,25)(H,20,21,22,23)
• InChIKey: VYJZPRXAIGVJSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0450993
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.5975375
• LogD (pH = 7.4): -2.8843145
• Log P: -2.5165231
• 摩尔折射率: 101.81 cm^3
• 极化性: 38.088654 Å^3
• 极化表面积: 134.36 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: 8
• 质子供体: 3
• Log P: -1.96
• LOG S: -1.68
• 极化表面积: 134.36 Å^2
• 可自由旋转的化学键: 8