2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]acetamide

• ChemBase编号: 648195
• 分子式: C15H25N9O
• 平均质量: 347.4187
• 单一同位素质量: 347.21820647
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C15H25N9O/c1-12-3-5-22(6-4-12)8-14-19-20-21-24(14)9-15(25)18-13(2)7-23-11-16-10-17-23/h10-13H,3-9H2,1-2H3,(H,18,25)
• InChIKey: OUFSNUVRMDDGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
• 别名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.595855
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5906513
• LogD (pH = 7.4): -0.6822679
• Log P: -0.6409868
• 摩尔折射率: 117.4837 cm^3
• 极化性: 35.090717 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.62
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 7