1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 635538
• 分子式: C15H29N7O2
• 平均质量: 339.43646
• 单一同位素质量: 339.2382732
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C15H29N7O2/c1-13(2)19(3)11-14-16-17-18-22(14)12-15(23)21-7-5-20(6-8-21)9-10-24-4/h13H,5-12H2,1-4H3
• InChIKey: FZUKRLUIZBNKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
• 别名: N-[(1-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.3671198
• LogD (pH = 7.4): -1.1032091
• Log P: -0.9408052
• 摩尔折射率: 105.3655 cm^3
• 极化性: 35.441807 Å^3
• 极化表面积: 79.62 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: 0
• Log P: 0.34
• LOG S: 2.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6