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

• ChemBase编号: 578932
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-18-6-5-11-23-20(18)16-26-12-14-27(15-13-26)17-22-24-21(25-28-22)10-9-19-7-3-2-4-8-19/h2-8,11H,9-10,12-17H2,1H3
• InChIKey: SJAKEBIJWQAUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5313342
• LogD (pH = 7.4): 3.553808
• Log P: 3.6086926
• 摩尔折射率: 111.5159 cm^3
• 极化性: 42.389137 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.17
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7