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

• ChemBase编号: 593035
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(n2cccc2)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C19H22N4O/c1-22-12-8-15(9-13-22)14-18-20-19(24-21-18)16-4-6-17(7-5-16)23-10-2-3-11-23/h2-7,10-11,15H,8-9,12-14H2,1H3
• InChIKey: UOYHCBCQHBJUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[4-(1H-pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[4-(pyrrol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[4-(1H-pyrrol-1-yl)phenyl]-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): 0.709876
• LogD (pH = 7.4): 2.4170654
• Log P: 3.8837373
• 摩尔折射率: 116.4539 cm^3
• 极化性: 37.322388 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.69
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4