1-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 531874
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(nc(no1)C)C1N(Cc2cc(sc2)C(=O)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19N3O2S/c1-10(19)14-7-12(9-21-14)8-18-6-4-3-5-13(18)15-16-11(2)17-20-15/h7,9,13H,3-6,8H2,1-2H3
• InChIKey: MIPJYZVYLKDKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.119213
• LogD (pH = 7.4): 2.4752846
• Log P: 2.4823778
• 摩尔折射率: 82.9608 cm^3
• 极化性: 31.079351 Å^3
• 极化表面积: 59.23 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: 1.01
• LOG S: -1.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4