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

• ChemBase编号: 570359
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(N2CCCCC2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)N1CCCCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c29-23(27-14-16-30-17-15-27)22-20(28-11-5-2-6-21(28)24-22)18-25-12-7-19(8-13-25)26-9-3-1-4-10-26/h2,5-6,11,19H,1,3-4,7-10,12-18H2
• InChIKey: DYNYQXYQZHXNTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1299646
• LogD (pH = 7.4): -1.8703924
• Log P: 0.9634619
• 摩尔折射率: 119.524 cm^3
• 极化性: 45.307922 Å^3
• 极化表面积: 53.32 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: 1.18
• LOG S: -0.98
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4