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

• ChemBase编号: 661801
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(Cl)cc2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-3-16-20-18(24-21-16)14-6-9-17(23)22(12-14)11-10-13-4-7-15(19)8-5-13/h4-5,7-8,14H,2-3,6,9-12H2,1H3
• InChIKey: GLIXTCCEYMCHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-[2-(4-chlorophenyl)ethyl]-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): 3.8363562
• LogD (pH = 7.4): 3.8363562
• Log P: 3.8363562
• 摩尔折射率: 94.3373 cm^3
• 极化性: 35.738754 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6