1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 718337
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c([nH]nc1C)C)CCN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N4O/c1-12-15(13(2)18-17-12)7-10-19-8-3-5-14(11-19)20-9-4-6-16(20)21/h14H,3-11H2,1-2H3,(H,17,18)
• InChIKey: QXHCNWIPXOMPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.044066
• LogD (pH = 7.4): -0.28149822
• Log P: 0.7765256
• 摩尔折射率: 85.1811 cm^3
• 极化性: 32.117325 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.21
• LOG S: -2.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4