3-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 590577
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2OCCC2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C21H28N4O3/c26-20(23-14-18-2-1-13-28-18)6-3-16-7-10-24(11-8-16)21(27)17-4-5-19-22-9-12-25(19)15-17/h4-5,9,12,15-16,18H,1-3,6-8,10-11,13-14H2,(H,23,26)
• InChIKey: TZKAFKCNSVCKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.451298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028667271
• LogD (pH = 7.4): 0.57468885
• Log P: 0.5991451
• 摩尔折射率: 107.3398 cm^3
• 极化性: 40.52825 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6