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

• ChemBase编号: 508732
• 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)CN1C(c2ccc(cc2)F)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H27FN4O2/c1-17-4-2-11-29-21(22(26-23(17)29)24(30)27-12-14-31-15-13-27)16-28-10-3-5-20(28)18-6-8-19(25)9-7-18/h2,4,6-9,11,20H,3,5,10,12-16H2,1H3
• InChIKey: ZTGXLYMLFUSSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(3-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholine
• 别名: 3-{[2-(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): 0.9682633
• LogD (pH = 7.4): 2.5942647
• Log P: 2.9324505
• 摩尔折射率: 119.0123 cm^3
• 极化性: 44.48094 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: 3.05
• LOG S: -3.26
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4