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

• ChemBase编号: 715495
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(C2CN(C(=O)CC2)CCCc2ccccc2)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-24-13-11-17-20-19(25-21-17)16-9-10-18(23)22(14-16)12-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: HKWIYKBAAUYFEO-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-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5844085
• LogD (pH = 7.4): 2.5844085
• Log P: 2.5844085
• 摩尔折射率: 96.0584 cm^3
• 极化性: 36.39468 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.43
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8