1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 844404
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H23N7O/c1-16-3-2-8-21-19(16)14-25-9-11-26(12-10-25)20(28)13-17-4-6-18(7-5-17)27-15-22-23-24-27/h2-8,15H,9-14H2,1H3
• InChIKey: HFFOXJNHAKVVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64276135
• LogD (pH = 7.4): 1.221805
• Log P: 1.2376415
• 摩尔折射率: 108.9409 cm^3
• 极化性: 41.010258 Å^3
• 极化表面积: 80.04 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: 0.71
• LOG S: -1.26
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5