1-(3-oxo-3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propyl)piperidin-2-one

• ChemBase编号: 829840
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccnc(c1)c1ccncc1)CCN1CCCCC1=O
• InChI: InChI=1S/C22H26N4O2/c27-21-3-1-2-12-25(21)14-8-22(28)26-13-7-19(16-26)18-6-11-24-20(15-18)17-4-9-23-10-5-17/h4-6,9-11,15,19H,1-3,7-8,12-14,16H2
• InChIKey: QMWQVBOSPSULBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propyl)piperidin-2-one
• IUPAC传统名: 1-(3-oxo-3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propyl)piperidin-2-one
• 别名: 1-{3-[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]-3-oxopropyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90547836
• LogD (pH = 7.4): 0.94581175
• Log P: 0.9463461
• 摩尔折射率: 106.7132 cm^3
• 极化性: 42.538715 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5