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

• ChemBase编号: 344052
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c(onc1CC1CCN(C(=O)Cc2sc(nn2)N)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C1CC1)Cc1nnc(s1)N
• InChI: InChI=1S/C15H20N6O2S/c16-15-19-18-12(24-15)8-13(22)21-5-3-9(4-6-21)7-11-17-14(23-20-11)10-1-2-10/h9-10H,1-8H2,(H2,16,19)
• InChIKey: DFHDTKASAAKVBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7942132
• LogD (pH = 7.4): 0.79421633
• Log P: 0.79421645
• 摩尔折射率: 91.415 cm^3
• 极化性: 33.093754 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.86
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 5