1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylphenoxy)piperidine

• ChemBase编号: 615311
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-3-5-16(6-4-14)27-17-8-10-24(11-9-17)21(26)19-20(22)25-12-7-15(2)13-18(25)23-19/h3-7,12-13,17H,8-11H2,1-2H3
• InChIKey: FTIPXLFKNIJMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylphenoxy)piperidine
• 别名: 3-fluoro-7-methyl-2-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1538348
• LogD (pH = 7.4): 3.1539114
• Log P: 3.1539123
• 摩尔折射率: 102.6737 cm^3
• 极化性: 38.08055 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3