2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 417026
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-27-19-7-5-17(6-8-19)14-25-11-10-24(15-18(25)9-12-26)16-20-13-22-21(28-20)23(2)3/h5-8,13,18,26H,4,9-12,14-16H2,1-3H3
• InChIKey: RYFBGOFBCRHDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4999295
• LogD (pH = 7.4): 2.2105114
• Log P: 2.6985228
• 摩尔折射率: 116.1975 cm^3
• 极化性: 44.543095 Å^3
• 极化表面积: 52.07 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: 3.33
• LOG S: -2.43
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6