1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 494213
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C21H22FN3O2/c1-15-6-4-8-17(12-15)27-14-16-7-5-10-24(13-16)21(26)19-20(22)25-11-3-2-9-18(25)23-19/h2-4,6,8-9,11-12,16H,5,7,10,13-14H2,1H3
• InChIKey: NJGZHJRAIAOBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• 别名: 3-fluoro-2-({3-[(3-methylphenoxy)methyl]-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): 3.142576
• LogD (pH = 7.4): 3.1426475
• Log P: 3.1426482
• 摩尔折射率: 102.3517 cm^3
• 极化性: 38.156464 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: 2.85
• LOG S: -4.31
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4