1-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 586211
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O2/c22-17-2-1-9-21(17)13-6-10-20(11-7-13)12-14-3-4-16(23-14)15-5-8-18-19-15/h3-5,8,13H,1-2,6-7,9-12H2,(H,18,19)
• InChIKey: LFBWFNOJGCHUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.207284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.909399
• LogD (pH = 7.4): -0.13534336
• Log P: 0.71285343
• 摩尔折射率: 87.9383 cm^3
• 极化性: 34.6522 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4