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

• ChemBase编号: 475830
• 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)CCc2ccc(Cl)cc2)onc1C
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)c1onc(n1)C
• InChI: InChI=1S/C16H18ClN3O2/c1-11-18-16(22-19-11)13-4-7-15(21)20(10-13)9-8-12-2-5-14(17)6-3-12/h2-3,5-6,13H,4,7-10H2,1H3
• InChIKey: WJJCZVCXOATNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-5-(3-methyl-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): 2.7671468
• LogD (pH = 7.4): 2.767147
• Log P: 2.767147
• 摩尔折射率: 85.1094 cm^3
• 极化性: 32.072674 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: 2.17
• LOG S: -3.38
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4