1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxypropyl)piperidine

• ChemBase编号: 776154
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C18H24FN3O2/c1-13-7-5-10-15-20-16(17(19)22(13)15)18(23)21-11-4-3-8-14(21)9-6-12-24-2/h5,7,10,14H,3-4,6,8-9,11-12H2,1-2H3
• InChIKey: QTABLZJADQBICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxypropyl)piperidine
• 别名: 3-fluoro-2-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}-5-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): 2.1148193
• LogD (pH = 7.4): 2.1148987
• Log P: 2.1148996
• 摩尔折射率: 92.1225 cm^3
• 极化性: 34.127224 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5