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

• ChemBase编号: 713783
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccc(cc2)OC)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O4/c1-24-12-10-17-20-19(26-21-17)15-5-8-18(23)22(13-15)11-9-14-3-6-16(25-2)7-4-14/h3-4,6-7,15H,5,8-13H2,1-2H3
• InChIKey: JPYPEBXKZCDDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9680852
• LogD (pH = 7.4): 1.9680853
• Log P: 1.9680853
• 摩尔折射率: 97.9206 cm^3
• 极化性: 37.09552 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8