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

• ChemBase编号: 523751
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1c(noc1CC1CCN(CC1)CCC)CN1CCN(CC1)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1onc(n1)CN1CCN(CC1)C
• InChI: InChI=1S/C17H31N5O/c1-3-6-21-7-4-15(5-8-21)13-17-18-16(19-23-17)14-22-11-9-20(2)10-12-22/h15H,3-14H2,1-2H3
• InChIKey: ZVSCRVYWQPSADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8535414
• LogD (pH = 7.4): -0.6238249
• Log P: 1.6900319
• 摩尔折射率: 94.7923 cm^3
• 极化性: 36.100426 Å^3
• 极化表面积: 48.64 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.69
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6