1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase编号: 315398
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-15(5-3-1)6-8-17-22-19(25-23-17)16-7-9-18(21-14-16)24-12-10-20-11-13-24/h1-5,7,9,14,20H,6,8,10-13H2
• InChIKey: COCUZUVVNWKCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• 别名: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59075534
• LogD (pH = 7.4): 2.2315786
• Log P: 3.597734
• 摩尔折射率: 109.0636 cm^3
• 极化性: 37.24236 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.07
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5