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

• ChemBase编号: 576325
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(noc1CCCN1CCCCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1noc(n1)CCCN1CCCCC1
• InChI: InChI=1S/C18H25N3O/c1-15-7-5-8-16(13-15)14-17-19-18(22-20-17)9-6-12-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14H2,1H3
• InChIKey: MYYWMTLMKZZXGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9186917
• LogD (pH = 7.4): 2.669677
• Log P: 3.97032
• 摩尔折射率: 90.5277 cm^3
• 极化性: 34.005177 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.4
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6