4-{[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 845256
• 分子式: C13H16ClN3OS
• 平均质量: 297.80364
• 单一同位素质量: 297.07026083
• SMILES: c1(c2c(ccs2)Cl)nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1sccc1Cl
• InChI: InChI=1S/C13H16ClN3OS/c1-17-5-2-9(3-6-17)8-11-15-13(18-16-11)12-10(14)4-7-19-12/h4,7,9H,2-3,5-6,8H2,1H3
• InChIKey: BBTFVKFRFLDGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(3-chloro-2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.00636936
• LogD (pH = 7.4): 1.715251
• Log P: 3.176492
• 摩尔折射率: 88.3962 cm^3
• 极化性: 29.939722 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.64
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3