1-{3-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-3-(4-methoxyphenoxymethyl)piperidine

• ChemBase编号: 395321
• 分子式: C24H25FN2O4
• 平均质量: 424.4647032
• 单一同位素质量: 424.17983551
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)cc(no1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1onc(c1)Cc1cccc(c1)F
• InChI: InChI=1S/C24H25FN2O4/c1-29-21-7-9-22(10-8-21)30-16-18-5-3-11-27(15-18)24(28)23-14-20(26-31-23)13-17-4-2-6-19(25)12-17/h2,4,6-10,12,14,18H,3,5,11,13,15-16H2,1H3
• InChIKey: QWSZKNPEFPDSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-3-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{3-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-3-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-{[3-(3-fluorobenzyl)-5-isoxazolyl]carbonyl}-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6608937
• LogD (pH = 7.4): 3.6608942
• Log P: 3.6608942
• 摩尔折射率: 114.9457 cm^3
• 极化性: 43.313625 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6