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

• ChemBase编号: 859668
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O/c1-16-5-2-7-18(11-16)19-8-4-10-26(14-19)15-22-24-21(25-27-22)13-17-6-3-9-20(23)12-17/h2-3,5-7,9,11-12,19H,4,8,10,13-15H2,1H3
• InChIKey: PVLCAANEUKDCOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0387232
• LogD (pH = 7.4): 4.738461
• Log P: 5.190259
• 摩尔折射率: 105.8563 cm^3
• 极化性: 39.565266 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.1
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5