1-[4-(2-methoxybenzoyl)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: 346716
• 分子式: C20H29N7O3
• 平均质量: 415.48936
• 单一同位素质量: 415.23318782
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C20H29N7O3/c1-15(2)24(3)13-18-21-22-23-27(18)14-19(28)25-9-11-26(12-10-25)20(29)16-7-5-6-8-17(16)30-4/h5-8,15H,9-14H2,1-4H3
• InChIKey: BLUPMJXATYHNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxybenzoyl)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-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: N-[(1-{2-[4-(2-methoxybenzoyl)-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): -1.025424
• LogD (pH = 7.4): -0.02378674
• Log P: 0.02956782
• 摩尔折射率: 125.7269 cm^3
• 极化性: 42.657524 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 1.13
• LOG S: -0.47
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5