{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 475593
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)14-5-1-3-12(7-14)8-15-21-16(25-22-15)10-23-6-2-4-13(9-23)11-24/h1,3,5,7,13,24H,2,4,6,8-11H2
• InChIKey: NEMAEYUNGWETMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methanol
• 别名: [1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4439952
• LogD (pH = 7.4): 2.772357
• Log P: 2.903397
• 摩尔折射率: 88.3073 cm^3
• 极化性: 32.24753 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 1.77
• LOG S: -3.66
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5