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

• ChemBase编号: 833725
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: n1c(csc1C)CNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCc1csc(n1)C)O
• InChI: InChI=1S/C21H32N4O2S/c1-3-24-7-9-25(10-8-24)14-20(26)15-27-21-6-4-5-18(11-21)12-22-13-19-16-28-17(2)23-19/h4-6,11,16,20,22,26H,3,7-10,12-15H2,1-2H3
• InChIKey: IOMVEAWMHWXQQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.135595
• LogD (pH = 7.4): 0.24508831
• Log P: 1.5539631
• 摩尔折射率: 114.289 cm^3
• 极化性: 44.853157 Å^3
• 极化表面积: 60.86 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: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.78
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 9