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

• ChemBase编号: 454736
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCCc1ncc[nH]1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C16H26N8O/c1-13-4-9-23(10-5-13)11-15-20-21-22-24(15)12-16(25)19-6-2-3-14-17-7-8-18-14/h7-8,13H,2-6,9-12H2,1H3,(H,17,18)(H,19,25)
• InChIKey: OEVUFPFMUFKWOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.147127
• LogD (pH = 7.4): -0.49033976
• Log P: -0.3957796
• 摩尔折射率: 107.2472 cm^3
• 极化性: 35.94443 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 8