3-(2-fluorophenoxymethyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 459352
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-15-8-9-20-23-18(13-25(20)11-15)21(26)24-10-4-5-16(12-24)14-27-19-7-3-2-6-17(19)22/h2-3,6-9,11,13,16H,4-5,10,12,14H2,1H3
• InChIKey: XEBGKTZCAQFDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-6-methylimidazo[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): 3.2449737
• LogD (pH = 7.4): 3.2537708
• Log P: 3.253884
• 摩尔折射率: 102.3972 cm^3
• 极化性: 38.15437 Å^3
• 极化表面积: 46.84 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: 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: 4