1-[(4-chlorophenyl)methyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one

• ChemBase编号: 366091
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ccc(Cl)cc2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-2-3-15-19-17(23-20-15)13-6-9-16(22)21(11-13)10-12-4-7-14(18)8-5-12/h4-5,7-8,13H,2-3,6,9-11H2,1H3
• InChIKey: JUNYSKWWUHWOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-(3-propyl-1,2,4-oxadiazol-5-yl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5620565
• LogD (pH = 7.4): 3.5620565
• Log P: 3.5620565
• 摩尔折射率: 89.5823 cm^3
• 极化性: 33.90299 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5