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

• ChemBase编号: 330272
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H26N4O3/c23-17(20-16-12-19-15-5-1-2-8-22(15)16)13-6-9-21(10-7-13)18(24)14-4-3-11-25-14/h12-14H,1-11H2,(H,20,23)
• InChIKey: NJQYCYQCHHCJOZ-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-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: 1-(tetrahydrofuran-2-ylcarbonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3227297
• LogD (pH = 7.4): 0.3267735
• Log P: 0.35724196
• 摩尔折射率: 93.7 cm^3
• 极化性: 35.575302 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.05
• LOG S: -2.99
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3