4-(2-phenylethyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 382479
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(onc1CCC)CN1CCC(CCc2ccccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-2-6-18-20-19(23-21-18)15-22-13-11-17(12-14-22)10-9-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3
• InChIKey: IYKQQLXFLKZXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(2-phenylethyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-(2-phenylethyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Log P: 4.5740814
• 摩尔折射率: 94.3837 cm^3
• 极化性: 35.93086 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8644912
• LogD (pH = 7.4): 4.3593163

Provided by Chembridge

• Log P: 4.31
• LOG S: -3.84
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0