2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 331140
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-2-16-5-6-17(19-13-16)14-20-9-11-21(12-10-20)15-18(23)22-7-3-4-8-22/h5-6,13H,2-4,7-12,14-15H2,1H3
• InChIKey: MHXHSBGCBINRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26542795
• LogD (pH = 7.4): 1.0031022
• Log P: 1.107742
• 摩尔折射率: 92.8551 cm^3
• 极化性: 36.09487 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -0.93
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5