1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 492682
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(nonc1C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1nonc1C)C)O
• InChI: InChI=1S/C21H33N5O3/c1-4-25-8-10-26(11-9-25)14-19(27)16-28-20-7-5-6-18(12-20)13-24(3)15-21-17(2)22-29-23-21/h5-7,12,19,27H,4,8-11,13-16H2,1-3H3
• InChIKey: XNYZDRHOYAZTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.847664
• LogD (pH = 7.4): -0.14544268
• Log P: 0.8753689
• 摩尔折射率: 114.8967 cm^3
• 极化性: 44.042587 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.23
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 9