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

• ChemBase编号: 548708
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(oc(n1)CN1C(CCNC(=O)C)CCCC1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c1-13(24)20-9-8-16-7-2-3-10-23(16)12-17-21-22-18(25-17)14-5-4-6-15(19)11-14/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,20,24)
• InChIKey: GLPINMPAQYXPIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9828864
• LogD (pH = 7.4): 0.7001756
• Log P: 1.1286767
• 摩尔折射率: 104.2425 cm^3
• 极化性: 35.819523 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: 1.05
• LOG S: -2.62
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6