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

• ChemBase编号: 396686
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1c(noc1CN1CCN(Cc2ncccc2C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H25N5O3/c1-16-4-3-9-23-19(16)14-26-10-12-27(13-11-26)15-20-24-21(25-30-20)17-5-7-18(8-6-17)22(28)29-2/h3-9H,10-15H2,1-2H3
• InChIKey: VEZHOQLQWQLCOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.081135
• LogD (pH = 7.4): 3.2086954
• Log P: 3.281145
• 摩尔折射率: 125.005 cm^3
• 极化性: 43.968693 Å^3
• 极化表面积: 84.59 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: 8
• 质子供体: 0
• Log P: 2.55
• LOG S: -1.72
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6