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

• ChemBase编号: 853503
• 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)NCCCn1nncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCn1nncc1
• InChI: InChI=1S/C15H25N9O/c1-13-3-8-22(9-4-13)11-14-18-19-21-24(14)12-15(25)16-5-2-7-23-10-6-17-20-23/h6,10,13H,2-5,7-9,11-12H2,1H3,(H,16,25)
• InChIKey: KYSYNXYIOCRPIR-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-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[3-(1,2,3-triazol-1-yl)propyl]acetamide
• 别名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-[3-(1H-1,2,3-triazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.801454
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6413925
• LogD (pH = 7.4): -0.7332365
• Log P: -0.69195825
• 摩尔折射率: 117.1132 cm^3
• 极化性: 35.09532 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 8