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

• ChemBase编号: 554188
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-14(25)21-9-8-17-7-2-3-10-24(17)13-19-22-18(23-26-19)12-15-5-4-6-16(20)11-15/h4-6,11,17H,2-3,7-10,12-13H2,1H3,(H,21,25)
• InChIKey: KKWWEJHNXCSEIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.207625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75635374
• LogD (pH = 7.4): 2.1876826
• Log P: 2.3645272
• 摩尔折射率: 98.1777 cm^3
• 极化性: 36.907967 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7