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

• ChemBase编号: 370743
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)N1CCCC1=O)C
• InChI: InChI=1S/C17H28N4O/c1-3-8-20-13-15(14(2)18-20)12-19-10-6-16(7-11-19)21-9-4-5-17(21)22/h13,16H,3-12H2,1-2H3
• InChIKey: NRDICBJMLYMNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5707632
• LogD (pH = 7.4): 0.1850643
• Log P: 0.8339066
• 摩尔折射率: 99.9858 cm^3
• 极化性: 34.030277 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5