1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 423844
• 分子式: C20H29N7O3
• 平均质量: 415.48936
• 单一同位素质量: 415.23318782
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H29N7O3/c1-16-13-25(17-5-3-4-6-18(17)29-2)7-8-26(16)20(28)15-27-19(21-22-23-27)14-24-9-11-30-12-10-24/h3-6,16H,7-15H2,1-2H3
• InChIKey: WWVZVRZOCDKRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.24900268
• LogD (pH = 7.4): 0.2641149
• Log P: 0.26431084
• 摩尔折射率: 125.6096 cm^3
• 极化性: 42.766457 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.3
• LOG S: -0.7
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5