3-{[(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 530855
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H21FN4O2/c1-14-6-7-17-23-18(19(21)25(17)11-14)20(26)24-9-3-5-16(12-24)27-13-15-4-2-8-22-10-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: VYRGEHJGXDBSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-fluoro-6-methyl-2-{[3-(3-pyridinylmethoxy)-1-piperidinyl]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): 1.8533753
• LogD (pH = 7.4): 1.9128422
• Log P: 1.9136693
• 摩尔折射率: 100.3587 cm^3
• 极化性: 37.292763 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.43
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4