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

• ChemBase编号: 418385
• 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)CN1CCC(CC1)c1ccncc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)c1ccncc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H27N5O2/c29-23(27-13-15-30-16-14-27)22-20(28-10-2-1-3-21(28)25-22)17-26-11-6-19(7-12-26)18-4-8-24-9-5-18/h1-5,8-10,19H,6-7,11-17H2
• InChIKey: WXOBRAHTKDXIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 2-(4-morpholinylcarbonyl)-3-{[4-(4-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): -1.4191332
• LogD (pH = 7.4): 0.46366575
• Log P: 1.1398064
• 摩尔折射率: 116.5596 cm^3
• 极化性: 43.919704 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: 1.12
• LOG S: -2.11
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4