1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 777940
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CCC1)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)CCc1cccnc1
• InChI: InChI=1S/C17H23N3O2/c21-16(8-7-14-4-1-9-18-12-14)19-10-2-5-15(13-19)20-11-3-6-17(20)22/h1,4,9,12,15H,2-3,5-8,10-11,13H2
• InChIKey: WXDGLHXPQKRFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-[1-(3-pyridin-3-ylpropanoyl)piperidin-3-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): 0.3244944
• LogD (pH = 7.4): 0.41508403
• Log P: 0.4164062
• 摩尔折射率: 83.8221 cm^3
• 极化性: 32.492054 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.21
• LOG S: -1.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4