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

• ChemBase编号: 403303
• 分子式: C22H22ClFN2O2
• 平均质量: 400.8736832
• 单一同位素质量: 400.13538385
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C22H22ClFN2O2/c1-15-21(25-22(27-15)16-4-2-6-18(24)12-16)14-26-10-8-19(9-11-26)28-20-7-3-5-17(23)13-20/h2-7,12-13,19H,8-11,14H2,1H3
• InChIKey: NOESWKWDNOZREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6913893
• LogD (pH = 7.4): 4.2730675
• Log P: 4.561295
• 摩尔折射率: 118.0446 cm^3
• 极化性: 41.989784 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.57
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5