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

• ChemBase编号: 605522
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: s1c(ccc1CN1CCC(c2ncon2)CC1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C16H21N3O2S/c1-2-14(20-9-1)15-4-3-13(22-15)10-19-7-5-12(6-8-19)16-17-11-21-18-16/h3-4,11-12,14H,1-2,5-10H2
• InChIKey: SOZFLVRNSLDRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,4-oxadiazol-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-(1,2,4-oxadiazol-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidine
• 别名: 4-(1,2,4-oxadiazol-3-yl)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.250595
• LogD (pH = 7.4): 2.029556
• Log P: 2.758325
• 摩尔折射率: 87.0897 cm^3
• 极化性: 32.813133 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.53
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4