1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine

• ChemBase编号: 743157
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(noc1C)CN1CCN(Cc2sc(nc2)c2ccccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-14-20-17(21-24-14)13-23-9-7-22(8-10-23)12-16-11-19-18(25-16)15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: UCBGTMOABJCUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0726625
• LogD (pH = 7.4): 2.557886
• Log P: 2.766301
• 摩尔折射率: 109.925 cm^3
• 极化性: 38.215572 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.98
• LOG S: -2.48
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5