2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 759317
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(N2CCN(CC(=O)N3CCCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H27N5O/c1-14-12-18-15(2)17(19-14)22-10-8-20(9-11-22)13-16(23)21-6-4-3-5-7-21/h12H,3-11,13H2,1-2H3
• InChIKey: SJJPVCMMZFFSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 2,5-dimethyl-3-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4202153
• LogD (pH = 7.4): 0.29513642
• Log P: 0.31902122
• 摩尔折射率: 91.5616 cm^3
• 极化性: 34.74365 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3