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

• ChemBase编号: 703813
• 分子式: C19H28N4O2S2
• 平均质量: 408.58122
• 单一同位素质量: 408.16536816
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cscc2)CC1)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2S2/c24-7-1-17-13-21(3-4-23(17)12-16-2-10-26-15-16)14-18-11-20-19(27-18)22-5-8-25-9-6-22/h2,10-11,15,17,24H,1,3-9,12-14H2
• InChIKey: HUEGXYNPQDDMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(4-morpholinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09493299
• LogD (pH = 7.4): 1.602959
• Log P: 2.0613277
• 摩尔折射率: 111.166 cm^3
• 极化性: 42.515553 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -1.83
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7