3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 471745
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1c(onc1C(C)C)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN(C1)Cc1cscc1)C
• InChI: InChI=1S/C15H21N3OS/c1-11(2)14-16-15(19-17-14)13-4-3-6-18(9-13)8-12-5-7-20-10-12/h5,7,10-11,13H,3-4,6,8-9H2,1-2H3
• InChIKey: IENCTNHKIATMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(thiophen-3-ylmethyl)piperidine
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80665654
• LogD (pH = 7.4): 2.5837083
• Log P: 3.7327378
• 摩尔折射率: 82.2313 cm^3
• 极化性: 30.901358 Å^3
• 极化表面积: 42.16 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: 2.45
• LOG S: -2.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4