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

• ChemBase编号: 562676
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-13(24)20-10-14-5-4-8-23(11-14)12-18-21-17(22-25-18)9-15-6-2-3-7-16(15)19/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: HVAFCWKRRDYMFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58572316
• LogD (pH = 7.4): 1.836861
• Log P: 1.9423465
• 摩尔折射率: 93.6513 cm^3
• 极化性: 35.07712 Å^3
• 极化表面积: 71.26 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: 0.72
• LOG S: -2.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6