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

• ChemBase编号: 720582
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c(C2CN(C(=O)CC2)Cc2ccc(Cl)cc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-2-14-18-16(22-19-14)12-5-8-15(21)20(10-12)9-11-3-6-13(17)7-4-11/h3-4,6-7,12H,2,5,8-10H2,1H3
• InChIKey: FBUHRQRGOQAWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-(3-ethyl-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): 3.1418173
• LogD (pH = 7.4): 3.1418173
• Log P: 3.1418173
• 摩尔折射率: 84.9813 cm^3
• 极化性: 32.070484 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4