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

• ChemBase编号: 334149
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(onc1CCC)CN1C(CCc2ccccc2)CCCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-2-8-18-20-19(23-21-18)15-22-14-7-6-11-17(22)13-12-16-9-4-3-5-10-16/h3-5,9-10,17H,2,6-8,11-15H2,1H3
• InChIKey: COFYBDVWXYRFGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4132807
• LogD (pH = 7.4): 4.1632943
• Log P: 4.749615
• 摩尔折射率: 94.1769 cm^3
• 极化性: 35.93079 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.32
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5