N-(1-cyclopentanecarbonylpiperidin-4-yl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 550445
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-6-7-18-22-17(13-24(18)12-14)19(25)21-16-8-10-23(11-9-16)20(26)15-4-2-3-5-15/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,21,25)
• InChIKey: NTTZBDRADPOHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentanecarbonylpiperidin-4-yl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(1-cyclopentanecarbonylpiperidin-4-yl)-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[1-(cyclopentylcarbonyl)-4-piperidinyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.771966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6467066
• LogD (pH = 7.4): 1.6556561
• Log P: 1.6557715
• 摩尔折射率: 100.9042 cm^3
• 极化性: 37.908936 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.8
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3