4-{8-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 585297
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC=C(CC1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(=CC1)c1ccccc1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C25H28N4O2/c1-19-6-5-11-29-22(23(26-24(19)29)25(30)28-14-16-31-17-15-28)18-27-12-9-21(10-13-27)20-7-3-2-4-8-20/h2-9,11H,10,12-18H2,1H3
• InChIKey: RNTXEENOKCVYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{8-methyl-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 8-methyl-2-(4-morpholinylcarbonyl)-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]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): 0.7478186
• LogD (pH = 7.4): 2.394045
• Log P: 2.7599616
• 摩尔折射率: 124.4537 cm^3
• 极化性: 46.491554 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4