1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 450353
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N7O/c1-15-4-3-9-21-18(15)14-26-10-12-27(13-11-26)20(28)17-7-5-16(6-8-17)19-22-24-25(2)23-19/h3-9H,10-14H2,1-2H3
• InChIKey: LNMUVSWTGBJBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• 摩尔折射率: 130.5328 cm^3
• 极化性: 40.718273 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9669265
• LogD (pH = 7.4): 2.405568
• Log P: 2.4153824

Provided by Chembridge

• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.05