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

• ChemBase编号: 372626
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1CN1CCN(Cc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-6-17(7-3-1)19-21-18(25-22-19)15-24-11-9-23(10-12-24)14-16-5-4-8-20-13-16/h1-8,13H,9-12,14-15H2
• InChIKey: OSIQJKHAGPKVAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0199358
• LogD (pH = 7.4): 2.4105089
• Log P: 2.5667584
• 摩尔折射率: 108.4607 cm^3
• 极化性: 37.784546 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: 2.12
• LOG S: -0.69
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5