1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 487238
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cn1nnnc1CN1CCCC1)c1ccccc1C
• InChI: InChI=1S/C20H29N7O/c1-16-7-3-4-8-18(16)25-11-12-26(17(2)13-25)20(28)15-27-19(21-22-23-27)14-24-9-5-6-10-24/h3-4,7-8,17H,5-6,9-15H2,1-2H3
• InChIKey: JYLZDOFROAHPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 2-methyl-4-(2-methylphenyl)-1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.65513927
• LogD (pH = 7.4): 1.5234853
• Log P: 1.5597014
• 摩尔折射率: 122.6541 cm^3
• 极化性: 41.27539 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.8
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5