2-methyl-1-{4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 540791
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n12c(sc(n2)C2CCN(C(=O)C(C)C)CC2)nnc1C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn2c(s1)nnc2C1CCCO1)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-10(2)15(22)20-7-5-11(6-8-20)14-19-21-13(12-4-3-9-23-12)17-18-16(21)24-14/h10-12H,3-9H2,1-2H3
• InChIKey: VMYQIXWAJKEFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]piperidin-1-yl}propan-1-one
• 别名: 6-(1-isobutyrylpiperidin-4-yl)-3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4690491
• LogD (pH = 7.4): 1.4690495
• Log P: 1.4690495
• 摩尔折射率: 113.6453 cm^3
• 极化性: 34.706276 Å^3
• 极化表面积: 72.62 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: 0.84
• LOG S: -2.46
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3