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

• ChemBase编号: 759604
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: n1c(csc1)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCc1cscn1)O
• InChI: InChI=1S/C21H32N4O2S/c1-2-24-8-10-25(11-9-24)14-20(26)15-27-21-5-3-4-18(12-21)13-22-7-6-19-16-28-17-23-19/h3-5,12,16-17,20,22,26H,2,6-11,13-15H2,1H3
• InChIKey: NYTIOTNPDSUMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.204884
• LogD (pH = 7.4): -1.1518872
• Log P: 1.667911
• 摩尔折射率: 114.5477 cm^3
• 极化性: 44.853252 Å^3
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.55
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 10