1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 505539
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCn1ccnc1C
• InChI: InChI=1S/C16H23N5O/c1-13-17-8-11-20(13)9-3-5-15(22)21-10-2-4-14(12-21)16-18-6-7-19-16/h6-8,11,14H,2-5,9-10,12H2,1H3,(H,18,19)
• InChIKey: OTKCHOGIFITNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-(1H-imidazol-2-yl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.868153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4931432
• LogD (pH = 7.4): -0.012005775
• Log P: 0.2757877
• 摩尔折射率: 84.5425 cm^3
• 极化性: 32.37542 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.59
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5