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

• ChemBase编号: 646693
• 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(Cc2cc(c(cc2)OC)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-16-11-17(5-6-20(16)27-4)13-25-9-8-24(14-18(25)7-10-26)15-19-12-22-21(28-19)23(2)3/h5-6,11-12,18,26H,7-10,13-15H2,1-4H3
• InChIKey: CYRJBFFIKVNUNV-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-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(4-methoxy-3-methylbenzyl)-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): 0.59122366
• LogD (pH = 7.4): 2.3191626
• Log P: 2.8551362
• 摩尔折射率: 116.4901 cm^3
• 极化性: 44.467403 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: 3.29
• LOG S: -2.49
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6