2-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 747960
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(sc2c1CCCC2)CN1CCC(c2ncon2)CC1
• Canonical SMILES: c1onc(n1)C1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H20N4OS/c1-2-4-13-12(3-1)17-14(21-13)9-19-7-5-11(6-8-19)15-16-10-20-18-15/h10-11H,1-9H2
• InChIKey: RTMDWPVUOMMQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97879064
• LogD (pH = 7.4): 2.4498045
• Log P: 2.6492672
• 摩尔折射率: 83.1693 cm^3
• 极化性: 31.086838 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.82
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3