1-methyl-4-({5-[2-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 484859
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n1c(noc1CCn1cccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCn1cccc1
• InChI: InChI=1S/C15H22N4O/c1-18-9-4-13(5-10-18)12-14-16-15(20-17-14)6-11-19-7-2-3-8-19/h2-3,7-8,13H,4-6,9-12H2,1H3
• InChIKey: MHLIADPBRROCED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91194665
• LogD (pH = 7.4): 0.79436743
• Log P: 2.2638257
• 摩尔折射率: 79.8944 cm^3
• 极化性: 29.873398 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.72
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5