4-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine

• ChemBase编号: 714285
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(c2ccc(cc2)F)CC1)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H27FN4O2/c1-17-3-2-9-29-21(22(26-23(17)29)24(30)28-11-13-31-14-12-28)16-27-10-8-19(15-27)18-4-6-20(25)7-5-18/h2-7,9,19H,8,10-16H2,1H3
• InChIKey: OXOKFEBQEJEQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 3-{[3-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-8-methyl-2-(4-morpholinylcarbonyl)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): -0.17798412
• LogD (pH = 7.4): 1.5830387
• Log P: 2.6469872
• 摩尔折射率: 119.2961 cm^3
• 极化性: 44.407406 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: 2.85
• LOG S: -3.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4