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

• ChemBase编号: 552796
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-14(25)21-9-6-15-7-10-24(11-8-15)13-19-22-18(23-26-19)12-16-4-2-3-5-17(16)20/h2-5,15H,6-13H2,1H3,(H,21,25)
• InChIKey: LCBXKWPGMCKCOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0167679
• LogD (pH = 7.4): 2.4716535
• Log P: 2.6615157
• 摩尔折射率: 103.0165 cm^3
• 极化性: 39.103825 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: 1.82
• LOG S: -3.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7