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

• ChemBase编号: 424355
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c26-16(25-8-1-3-15(13-25)17-19-6-7-20-17)14-23-9-11-24(12-10-23)18-21-4-2-5-22-18/h2,4-7,15H,1,3,8-14H2,(H,19,20)
• InChIKey: OMROLAREXGYZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2104514
• LogD (pH = 7.4): 0.16892634
• Log P: 0.23228209
• 摩尔折射率: 99.8849 cm^3
• 极化性: 37.63786 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.56
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4