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

• ChemBase编号: 841337
• 分子式: C20H29FN4O2S
• 平均质量: 408.5332632
• 单一同位素质量: 408.19952541
• SMILES: c1(ncc(s1)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H29FN4O2S/c1-23(2)20-22-11-18(28-20)14-24-7-8-25(16(13-24)6-9-26)12-15-4-5-17(27-3)10-19(15)21/h4-5,10-11,16,26H,6-9,12-14H2,1-3H3
• InChIKey: CNYYWMDYWZUIRN-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-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2-fluoro-4-methoxybenzyl)-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): 0.6231861
• LogD (pH = 7.4): 2.2005723
• Log P: 2.4844167
• 摩尔折射率: 111.6653 cm^3
• 极化性: 42.389717 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -1.72
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6