2-{1-[(4-ethoxyphenyl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 374755
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: n1c(csc1CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H33N3O2S/c1-4-27-20-7-5-18(6-8-20)13-25-11-10-24(14-19(25)9-12-26)15-22-23-21(16-28-22)17(2)3/h5-8,16-17,19,26H,4,9-15H2,1-3H3
• InChIKey: WABGBSSNCVVKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3066043
• LogD (pH = 7.4): 2.9102094
• Log P: 3.2218482
• 摩尔折射率: 115.6314 cm^3
• 极化性: 45.167778 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.83
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6