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

• ChemBase编号: 360613
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(noc1C)CN1CCN(Cc2ccc(cc2)OCCCC)CC1
• Canonical SMILES: CCCCOc1ccc(cc1)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H28N4O2/c1-3-4-13-24-18-7-5-17(6-8-18)14-22-9-11-23(12-10-22)15-19-20-16(2)25-21-19/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: RMNUZAGYAVUGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-butoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[(4-butoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-(4-butoxybenzyl)-4-[(5-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): 1.1984419
• LogD (pH = 7.4): 2.758792
• Log P: 3.024334
• 摩尔折射率: 100.1677 cm^3
• 极化性: 38.203285 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.81
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8