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

• ChemBase编号: 354900
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN4O2/c21-18-6-2-1-4-15(18)12-19-22-20(27-23-19)14-24-10-7-16(8-11-24)25-9-3-5-17(26)13-25/h1-2,4,6,16-17,26H,3,5,7-14H2
• InChIKey: FGWNHMUVOHIJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5208873
• LogD (pH = 7.4): -0.081001125
• Log P: 2.1350932
• 摩尔折射率: 103.0611 cm^3
• 极化性: 38.945583 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5