4-({5-[(dimethyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 390142
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(nc(sc1C)C)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1nc(sc1C)C
• InChI: InChI=1S/C15H22N4OS/c1-10-13(16-11(2)21-10)9-15-17-14(18-20-15)8-12-4-6-19(3)7-5-12/h12H,4-9H2,1-3H3
• InChIKey: IYKPEBSKFKBVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(dimethyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[(dimethyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39216483
• LogD (pH = 7.4): 1.320747
• Log P: 2.7881463
• 摩尔折射率: 85.0959 cm^3
• 极化性: 31.727057 Å^3
• 极化表面积: 55.05 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: 1.76
• LOG S: -1.93
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4