4-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}morpholine

• ChemBase编号: 618217
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C21H21FN4O2/c22-17-4-1-15(2-5-17)19-14-25-11-16(3-6-20(25)23-19)21(27)26-12-18(13-26)24-7-9-28-10-8-24/h1-6,11,14,18H,7-10,12-13H2
• InChIKey: LAXKGZAIFKGQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}morpholine
• 别名: 2-(4-fluorophenyl)-6-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]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): 1.5169592
• LogD (pH = 7.4): 1.9148978
• Log P: 1.9217057
• 摩尔折射率: 104.5836 cm^3
• 极化性: 40.37327 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.45
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3