1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 705325
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2ccc(cc2)C2CNCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C20H27N5O2/c1-15-22-19(23-27-15)14-24-9-11-25(12-10-24)20(26)17-6-4-16(5-7-17)18-3-2-8-21-13-18/h4-7,18,21H,2-3,8-14H2,1H3
• InChIKey: SJTJMFQNNSYCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(4-piperidin-3-ylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9530039
• LogD (pH = 7.4): -1.121403
• Log P: 1.4055963
• 摩尔折射率: 105.504 cm^3
• 极化性: 39.5652 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4