1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 376627
• 分子式: C22H23FN2O3S
• 平均质量: 414.4930232
• 单一同位素质量: 414.14134183
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C22H23FN2O3S/c1-14-18(24-22(28-14)15-7-8-17(23)19(11-15)27-2)13-25-9-3-5-16(12-25)21(26)20-6-4-10-29-20/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3
• InChIKey: MGVWXIXEXLUYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.627128
• LogD (pH = 7.4): 3.9234996
• Log P: 4.0435066
• 摩尔折射率: 120.6537 cm^3
• 极化性: 42.548668 Å^3
• 极化表面积: 55.57 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: 4.18
• LOG S: -4.11
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5