4-[(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine

• ChemBase编号: 586622
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)nc2n(c1)ccs2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H21N5OS/c1-2-5-20-6-3-12(4-7-20)10-14-18-15(22-19-14)13-11-21-8-9-23-16(21)17-13/h8-9,11-12H,2-7,10H2,1H3
• InChIKey: RXJYAQQPBNCMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• IUPAC传统名: 4-[(5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• 别名: 6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3469735
• LogD (pH = 7.4): 1.0990561
• Log P: 3.1100702
• 摩尔折射率: 113.0565 cm^3
• 极化性: 34.689022 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.34
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5