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

• ChemBase编号: 390429
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(Cl)cc2)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-24-11-9-16-20-18(25-21-16)14-4-7-17(23)22(12-14)10-8-13-2-5-15(19)6-3-13/h2-3,5-6,14H,4,7-12H2,1H3
• InChIKey: POSHATMKSKSGKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7283576
• LogD (pH = 7.4): 2.7283576
• Log P: 2.7283576
• 摩尔折射率: 96.2622 cm^3
• 极化性: 36.46334 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7