1-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase编号: 855578
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(onc1CCOC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-24-11-9-18-20-19(25-21-18)14-22-10-5-8-16(13-22)17(23)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3
• InChIKey: QPOMXNGYMFKJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-2-phenylethanone
• 别名: 1-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7719631
• LogD (pH = 7.4): 2.749786
• Log P: 2.799733
• 摩尔折射率: 96.8219 cm^3
• 极化性: 36.776485 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8