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

• ChemBase编号: 490025
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-12(23)19-9-13-4-3-7-22(10-13)11-16-20-17(21-24-16)14-5-2-6-15(18)8-14/h2,5-6,8,13H,3-4,7,9-11H2,1H3,(H,19,23)
• InChIKey: BSQDQVARUKHLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5766017
• LogD (pH = 7.4): 2.133923
• Log P: 2.3967862
• 摩尔折射率: 104.3045 cm^3
• 极化性: 36.179565 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.83
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5