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

• ChemBase编号: 707934
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc(c(o1)C)CN1CCC(Cc2nc(on2)C)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C19H24N4O2S/c1-12-6-9-26-18(12)19-21-16(13(2)24-19)11-23-7-4-15(5-8-23)10-17-20-14(3)25-22-17/h6,9,15H,4-5,7-8,10-11H2,1-3H3
• InChIKey: YHAPCRHNPOIQTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3371266
• LogD (pH = 7.4): 2.990355
• Log P: 3.3617313
• 摩尔折射率: 113.0228 cm^3
• 极化性: 38.874355 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.24
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5