4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine

• ChemBase编号: 548714
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2cnccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1cccnc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H28N6O2/c30-23(28-12-14-31-15-13-28)22-20(29-7-2-1-5-21(29)25-22)18-27-10-8-26(9-11-27)17-19-4-3-6-24-16-19/h1-7,16H,8-15,17-18H2
• InChIKey: VTVRYNLNGLYOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 2-(4-morpholinylcarbonyl)-3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4398863
• LogD (pH = 7.4): 0.1479594
• Log P: 0.4402099
• 摩尔折射率: 120.4367 cm^3
• 极化性: 45.52273 Å^3
• 极化表面积: 66.21 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: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: 0.25
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5