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

• ChemBase编号: 510759
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(n2c(n1)cccc2)CN1C(c2cnccc2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1cccnc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H27N5O2/c29-23(26-12-14-30-15-13-26)22-20(28-11-4-2-8-21(28)25-22)17-27-10-3-1-7-19(27)18-6-5-9-24-16-18/h2,4-6,8-9,11,16,19H,1,3,7,10,12-15,17H2
• InChIKey: ATPQNZDDHLPKKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3752736
• LogD (pH = 7.4): 1.2109363
• Log P: 1.5032235
• 摩尔折射率: 116.1988 cm^3
• 极化性: 43.99431 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.62
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4