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

• ChemBase编号: 472867
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: n1c(onc1CCC(C)C)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H28FN3O/c1-15(2)3-8-19-22-20(25-23-19)14-24-11-9-17(10-12-24)13-16-4-6-18(21)7-5-16/h4-7,15,17H,3,8-14H2,1-2H3
• InChIKey: ZRUOVEVRBFTXKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.346714
• LogD (pH = 7.4): 4.825
• Log P: 5.028983
• 摩尔折射率: 99.1487 cm^3
• 极化性: 37.423622 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.53
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6