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

• ChemBase编号: 485546
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(ncc(s1)CN1CCN(Cc2nc(on2)C)CC1)N1CCCC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H24N6OS/c1-13-18-15(19-23-13)12-21-8-6-20(7-9-21)11-14-10-17-16(24-14)22-4-2-3-5-22/h10H,2-9,11-12H2,1H3
• InChIKey: OQFVCODAABPBHF-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-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5669794
• LogD (pH = 7.4): 1.8612531
• Log P: 1.9802539
• 摩尔折射率: 96.2663 cm^3
• 极化性: 35.754917 Å^3
• 极化表面积: 61.53 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: -0.52
• LOG S: -0.29
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 5