1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-fluorophenoxy)piperidine

• ChemBase编号: 554078
• 分子式: C24H25FN2O4
• 平均质量: 424.4647032
• 单一同位素质量: 424.17983551
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C24H25FN2O4/c1-16-6-5-7-17(2)23(16)29-15-19-14-21(26-31-19)24(28)27-12-10-18(11-13-27)30-22-9-4-3-8-20(22)25/h3-9,14,18H,10-13,15H2,1-2H3
• InChIKey: HAEYLAAXPQDUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-fluorophenoxy)piperidine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-fluorophenoxy)piperidine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.330193
• LogD (pH = 7.4): 4.330193
• Log P: 4.330193
• 摩尔折射率: 115.2361 cm^3
• 极化性: 43.24308 Å^3
• 极化表面积: 64.8 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: 3.8
• LOG S: -6.22
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6