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

• ChemBase编号: 483676
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(onc1c1ccccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-15-6-5-9-20-17(15)14-23-10-12-24(13-11-23)19-21-18(22-25-19)16-7-3-2-4-8-16/h2-9H,10-14H2,1H3
• InChIKey: ZIVBPHHCLWBPHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1587386
• LogD (pH = 7.4): 3.984615
• Log P: 4.0175314
• 摩尔折射率: 109.0119 cm^3
• 极化性: 37.311325 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -0.97
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4