2-(1-ethylpiperidin-4-yl)-1-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethan-1-one

• ChemBase编号: 388568
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(c2n(ccc2)CC1)c1cnccc1)C(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCn2c(C1c1cccnc1)ccc2
• InChI: InChI=1S/C21H28N4O/c1-2-23-11-7-17(8-12-23)15-20(26)25-14-13-24-10-4-6-19(24)21(25)18-5-3-9-22-16-18/h3-6,9-10,16-17,21H,2,7-8,11-15H2,1H3
• InChIKey: BUKPYFBHMBZNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[1-(pyridin-3-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
• 别名: 2-[(1-ethyl-4-piperidinyl)acetyl]-1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4950845
• LogD (pH = 7.4): 0.13715814
• Log P: 1.7921762
• 摩尔折射率: 103.6118 cm^3
• 极化性: 40.10158 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4