1-{4-[(2-methoxyphenyl)methyl]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: 548860
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C20H31N7O2/c1-16(2)24(3)14-19-21-22-23-27(19)15-20(28)26-11-9-25(10-12-26)13-17-7-5-6-8-18(17)29-4/h5-8,16H,9-15H2,1-4H3
• InChIKey: HKYCASMDDRYXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyphenyl)methyl]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-methoxyphenyl)methyl]piperazin-1-yl}ethanone
• 别名: N-[(1-{2-[4-(2-methoxybenzyl)-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): -1.3738327
• LogD (pH = 7.4): 0.5738028
• Log P: 0.67297214
• 摩尔折射率: 125.3978 cm^3
• 极化性: 43.14321 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: 1.94
• LOG S: 0.43
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6