1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one

• ChemBase编号: 708610
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)CC2CNCC2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CC1CNCC1
• InChI: InChI=1S/C14H22N4O/c19-13(9-11-1-4-15-10-11)18-7-2-12(3-8-18)14-16-5-6-17-14/h5-6,11-12,15H,1-4,7-10H2,(H,16,17)
• InChIKey: QXIFOOVJEWRTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(pyrrolidin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(pyrrolidin-3-yl)ethanone
• 别名: 4-(1H-imidazol-2-yl)-1-(pyrrolidin-3-ylacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.90606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.3920374
• LogD (pH = 7.4): -3.5766108
• Log P: -0.5055043
• 摩尔折射率: 73.7797 cm^3
• 极化性: 28.678644 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.14
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3