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

• ChemBase编号: 712353
• 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)NCCCn1cncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H26N8O/c1-14-3-8-22(9-4-14)11-15-19-20-21-24(15)12-16(25)18-5-2-7-23-10-6-17-13-23/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H,18,25)
• InChIKey: YVYFXTPUSHKHGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1159992
• LogD (pH = 7.4): -0.7436799
• Log P: -0.63373643
• 摩尔折射率: 107.7043 cm^3
• 极化性: 35.944477 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8