N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

• ChemBase编号: 341464
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(OCC(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OCC(=O)N1CCCCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C21H26N4O3/c26-20(24-10-3-1-4-11-24)15-28-17-8-6-7-16(13-17)21(27)23-19-14-22-18-9-2-5-12-25(18)19/h6-8,13-14H,1-5,9-12,15H2,(H,23,27)
• InChIKey: BKOAULSPMOMBKJ-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}-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• 别名: 3-(2-oxo-2-piperidin-1-ylethoxy)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.4566555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.199595
• LogD (pH = 7.4): 1.8366705
• Log P: 1.8653517
• 摩尔折射率: 106.9387 cm^3
• 极化性: 40.29761 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5