N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 771722
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1N(C2CCNCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C1CCNCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H27N5O/c23-17(20-16-12-19-15-5-1-2-10-22(15)16)14-4-3-11-21(14)13-6-8-18-9-7-13/h12-14,18H,1-11H2,(H,20,23)
• InChIKey: NSWAEHYEIMSJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: 1-piperidin-4-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.345266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1784606
• LogD (pH = 7.4): -2.4044409
• Log P: 0.35310003
• 摩尔折射率: 90.8345 cm^3
• 极化性: 34.83439 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.78
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3