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

• ChemBase编号: 388527
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(onc1CCC)CN1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C18H25N3O2/c1-3-7-17-19-18(23-20-17)13-21-11-5-4-10-16(21)14-8-6-9-15(12-14)22-2/h6,8-9,12,16H,3-5,7,10-11,13H2,1-2H3
• InChIKey: PQBOVUBXGBQHAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.571384
• LogD (pH = 7.4): 3.7682061
• Log P: 3.858992
• 摩尔折射率: 91.2841 cm^3
• 极化性: 34.833836 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3