1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 828283
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H31N5O2/c29-22(25-10-3-4-11-25)18-6-5-13-27(16-18)19-8-14-26(15-9-19)23(30)20-17-28-12-2-1-7-21(28)24-20/h1-2,7,12,17-19H,3-6,8-11,13-16H2
• InChIKey: FOARXEJXSBVDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.619889
• LogD (pH = 7.4): -1.2676303
• Log P: 0.7454234
• 摩尔折射率: 117.2718 cm^3
• 极化性: 44.306664 Å^3
• 极化表面积: 61.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.09
• 极化表面积: 61.16 Å^2