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

• ChemBase编号: 344553
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN2O3/c1-16-20(25-23(28-16)17-6-5-7-18(24)14-17)15-26-12-10-19(11-13-26)29-22-9-4-3-8-21(22)27-2/h3-9,14,19H,10-13,15H2,1-2H3
• InChIKey: TUKWLLZMZOEWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine
• 别名: 1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9707096
• LogD (pH = 7.4): 3.5314696
• Log P: 3.7995794
• 摩尔折射率: 119.703 cm^3
• 极化性: 42.63598 Å^3
• 极化表面积: 47.73 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: -4.62
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5