1-({1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 696655
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-20-4-2-10-25(20)15-16-7-11-24(12-8-16)21(27)18-5-6-19(23-14-18)17-3-1-9-22-13-17/h1,3,5-6,9,13-14,16H,2,4,7-8,10-12,15H2
• InChIKey: ILXOSHMDLFYMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-{[1-(2,3'-bipyridin-5-ylcarbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7871652
• LogD (pH = 7.4): 0.8099729
• Log P: 0.81027323
• 摩尔折射率: 102.8158 cm^3
• 极化性: 40.483406 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4