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

• ChemBase编号: 493121
• 分子式: C16H23N3OS2
• 平均质量: 337.50332
• 单一同位素质量: 337.12825437
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnc(s1)C
• InChI: InChI=1S/C16H23N3OS2/c1-13-17-8-16(22-13)11-18-4-5-19(15(10-18)2-6-20)9-14-3-7-21-12-14/h3,7-8,12,15,20H,2,4-6,9-11H2,1H3
• InChIKey: GOGQXNGEQKLRTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.549429
• LogD (pH = 7.4): 1.1497941
• Log P: 1.6105989
• 摩尔折射率: 92.6303 cm^3
• 极化性: 35.789536 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -0.97
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6