1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(thian-4-yl)piperazine

• ChemBase编号: 358610
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(oc(nn1)C)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1nnc(o1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C12H20N4OS/c1-10-13-14-12(17-10)16-6-4-15(5-7-16)11-2-8-18-9-3-11/h11H,2-9H2,1H3
• InChIKey: YAHGUFAOJRNMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(thian-4-yl)piperazine
• 别名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7387816
• LogD (pH = 7.4): -8.5226947E-4
• Log P: 0.5698239
• 摩尔折射率: 75.8294 cm^3
• 极化性: 28.064495 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.2
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2