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

• ChemBase编号: 514806
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCC1)C1CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-17(2,3)15-10-13(18-19-15)11-20-8-4-6-14(12-20)21-9-5-7-16(21)22/h10,14H,4-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: YEJXXHSZYKKTJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 52.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.915051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44607025
• LogD (pH = 7.4): 1.61843
• Log P: 1.7034622
• 摩尔折射率: 88.7061 cm^3
• 极化性: 34.111683 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4