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

• ChemBase编号: 842072
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-14(25)21-8-5-15-6-9-24(10-7-15)13-19-22-18(23-26-19)12-16-3-2-4-17(20)11-16/h2-4,11,15H,5-10,12-13H2,1H3,(H,21,25)
• InChIKey: YECNAZLTBRGEMO-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-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]ethyl}acetamide
• 别名: N-[2-(1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.145656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58413774
• LogD (pH = 7.4): 2.0487306
• Log P: 2.2442982
• 摩尔折射率: 98.4281 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: 1.25
• LOG S: -3.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7