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

• ChemBase编号: 571458
• 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)CCN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N4O/c1-12-15(13(2)18-17-12)7-11-19-9-5-14(6-10-19)20-8-3-4-16(20)21/h14H,3-11H2,1-2H3,(H,17,18)
• InChIKey: MMRQFBOESGRDHH-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-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.278587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6076138
• LogD (pH = 7.4): -0.8668411
• Log P: 0.3191227
• 摩尔折射率: 85.4019 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: 1.17
• LOG S: -2.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4