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

• ChemBase编号: 483907
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O2/c1-22-12-15-7-2-3-8-21(15)11-17-19-16(20-23-17)10-13-5-4-6-14(18)9-13/h4-6,9,15H,2-3,7-8,10-12H2,1H3
• InChIKey: YALWLUKKDUUNLW-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)-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(methoxymethyl)piperidine
• 别名: 1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6147293
• LogD (pH = 7.4): 2.9575076
• Log P: 3.0940485
• 摩尔折射率: 86.9622 cm^3
• 极化性: 32.701435 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: 2.48
• LOG S: -2.28
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5