4-{imidazo[1,2-a]pyridine-6-carbonyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 685282
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c24-19(16-5-6-18-20-7-11-22(18)13-16)23-10-4-12-25-17(15-23)14-21-8-2-1-3-9-21/h5-7,11,13,17H,1-4,8-10,12,14-15H2
• InChIKey: UZAJMGSJLAAUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[1,2-a]pyridine-6-carbonyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{imidazo[1,2-a]pyridine-6-carbonyl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 6-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6584036
• LogD (pH = 7.4): -0.3335757
• Log P: 0.8277789
• 摩尔折射率: 98.5794 cm^3
• 极化性: 37.142967 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3