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

• ChemBase编号: 591561
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CC(N(CC2)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-3-19-16-27(14-13-26(19)2)21-12-10-18(15-23-21)22-24-20(25-28-22)11-9-17-7-5-4-6-8-17/h4-8,10,12,15,19H,3,9,11,13-14,16H2,1-2H3
• InChIKey: XVSDSAMLXRDSCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.471203
• LogD (pH = 7.4): 4.244352
• Log P: 4.9093933
• 摩尔折射率: 123.3011 cm^3
• 极化性: 42.77221 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.7
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5