1-(4-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 830678
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(ccn1)CC1CCN(C(=O)C(C)C)CC1)c1ncc[nH]1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1c1ncc[nH]1)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-12(2)16(22)20-8-3-13(4-9-20)11-21-10-7-19-15(21)14-17-5-6-18-14/h5-7,10,12-13H,3-4,8-9,11H2,1-2H3,(H,17,18)
• InChIKey: MVQGJDUEBCMZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 1-[(1-isobutyrylpiperidin-4-yl)methyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.240356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.172135
• LogD (pH = 7.4): 1.3177773
• Log P: 1.3201203
• 摩尔折射率: 105.673 cm^3
• 极化性: 32.37391 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4