4-(4-fluorophenoxy)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 831157
• 分子式: C24H25FN2O5
• 平均质量: 440.4641032
• 单一同位素质量: 440.17475013
• SMILES: n1c(oc(c1CN1CCC(Oc2ccc(F)cc2)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O5/c1-15-20(13-27-9-7-19(8-10-27)32-18-5-3-17(25)4-6-18)26-24(31-15)16-11-21(28-2)23-22(12-16)29-14-30-23/h3-6,11-12,19H,7-10,13-14H2,1-2H3
• InChIKey: JPIUMHPPBXMVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(4-fluorophenoxy)-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(4-fluorophenoxy)-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5464188
• LogD (pH = 7.4): 3.1313074
• Log P: 3.4228127
• 摩尔折射率: 125.4699 cm^3
• 极化性: 45.137524 Å^3
• 极化表面积: 66.19 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: 7
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.95
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 5