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

• ChemBase编号: 336131
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(N2CCN(CC(=O)N3CCC(c4ncc[nH]4)CC3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c26-16(24-8-2-15(3-9-24)17-19-6-7-20-17)14-23-10-12-25(13-11-23)18-21-4-1-5-22-18/h1,4-7,15H,2-3,8-14H2,(H,19,20)
• InChIKey: CXRRKNIVAPKOCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4061409
• LogD (pH = 7.4): 0.008838445
• Log P: 0.07637463
• 摩尔折射率: 100.0389 cm^3
• 极化性: 37.637947 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: 0.85
• LOG S: -2.52
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4