5-[(3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]-2-methylpyridine

• ChemBase编号: 778341
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H24FN3O3/c1-16-6-7-19(14-25-16)29-15-20-13-22(26-30-20)23(28)27-10-8-17(9-11-27)12-18-4-2-3-5-21(18)24/h2-7,13-14,17H,8-12,15H2,1H3
• InChIKey: ZWQURKRUUROIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]-2-methylpyridine
• IUPAC传统名: 5-[(3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]-2-methylpyridine
• 别名: 5-[(3-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0718822
• LogD (pH = 7.4): 3.2771575
• Log P: 3.2805946
• 摩尔折射率: 110.9907 cm^3
• 极化性: 41.667755 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6