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

• ChemBase编号: 554369
• 分子式: C23H36N4O2S
• 平均质量: 432.62254
• 单一同位素质量: 432.25589741
• SMILES: n1c(c(sc1)CCCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCCc1scnc1C)O
• InChI: InChI=1S/C23H36N4O2S/c1-3-26-10-12-27(13-11-26)16-21(28)17-29-22-7-4-6-20(14-22)15-24-9-5-8-23-19(2)25-18-30-23/h4,6-7,14,18,21,24,28H,3,5,8-13,15-17H2,1-2H3
• InChIKey: MOKVIXGWJZQHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5948794
• LogD (pH = 7.4): -0.8529405
• Log P: 2.3464658
• 摩尔折射率: 124.2561 cm^3
• 极化性: 48.455746 Å^3
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.28
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 11