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

• ChemBase编号: 400982
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(noc1CN1CCN(Cc2cnccc2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O3/c1-28-21(27)18-6-4-17(5-7-18)20-23-19(29-24-20)15-26-11-9-25(10-12-26)14-16-3-2-8-22-13-16/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: QPFPCTHDMGQDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(3-pyridinylmethyl)-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): 1.0823568
• LogD (pH = 7.4): 2.4681277
• Log P: 2.6222277
• 摩尔折射率: 120.486 cm^3
• 极化性: 42.20379 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: 2.1
• LOG S: -1.14
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6