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

• ChemBase编号: 342844
• 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)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-17-5-4-6-18(13-17)14-25-9-11-26(12-10-25)20(28)16-27-19(21-22-23-27)15-24-7-2-3-8-24/h4-6,13H,2-3,7-12,14-16H2,1H3
• InChIKey: NQTWEOASGBYZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(3-methylbenzyl)-4-{[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): -1.50917
• LogD (pH = 7.4): 0.76940644
• Log P: 0.9764793
• 摩尔折射率: 122.3494 cm^3
• 极化性: 41.653797 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: -0.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6