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

• ChemBase编号: 854720
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H30N4OS/c1-16-4-6-17(7-5-16)13-24-10-9-23(14-18(24)8-11-25)15-19-12-21-20(26-19)22(2)3/h4-7,12,18,25H,8-11,13-15H2,1-3H3
• InChIKey: GFLJZZHFVLCSMG-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-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(4-methylbenzyl)-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): 0.61920494
• LogD (pH = 7.4): 2.373543
• Log P: 3.0128076
• 摩尔折射率: 110.0269 cm^3
• 极化性: 41.94754 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.53
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6