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

• ChemBase编号: 669010
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-27-18-9-6-8-17(13-18)20-11-4-5-12-26(20)15-22-24-21(25-28-22)14-16-7-2-3-10-19(16)23/h2-3,6-10,13,20H,4-5,11-12,14-15H2,1H3
• InChIKey: NBLDVIBHMOQNKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4888277
• LogD (pH = 7.4): 4.6585827
• Log P: 4.7428713
• 摩尔折射率: 106.9945 cm^3
• 极化性: 40.403732 Å^3
• 极化表面积: 51.39 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: 4.18
• LOG S: -3.61
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5