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

• ChemBase编号: 628638
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(C2CN(C(=O)CN3CCN(c4ncccn4)CC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O/c1-23-9-7-20-18(23)16-4-2-8-26(14-16)17(27)15-24-10-12-25(13-11-24)19-21-5-3-6-22-19/h3,5-7,9,16H,2,4,8,10-15H2,1H3
• InChIKey: JRQRBZUAXIRDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9106523
• LogD (pH = 7.4): 0.40468925
• Log P: 0.45595816
• 摩尔折射率: 104.7816 cm^3
• 极化性: 39.39562 Å^3
• 极化表面积: 70.39 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: 0
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4