1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 438958
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(C(=O)C2CN(C(=O)CCCn3nnnc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCCn1cnnn1
• InChI: InChI=1S/C15H21N7O2/c1-20-9-6-16-15(20)14(24)12-4-2-7-21(10-12)13(23)5-3-8-22-11-17-18-19-22/h6,9,11-12H,2-5,7-8,10H2,1H3
• InChIKey: IJDBCAYIHAWREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1H-tetrazol-1-yl)butanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.694253
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55340475
• LogD (pH = 7.4): -0.5374218
• Log P: -0.53721344
• 摩尔折射率: 100.0629 cm^3
• 极化性: 32.62132 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.44
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 6