2-[1-(furan-3-ylmethyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 341238
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1csc(n1)CCC
• InChI: InChI=1S/C18H25N3O3S/c1-2-3-17-19-16(13-25-17)18(23)21-7-6-20(15(11-21)4-8-22)10-14-5-9-24-12-14/h5,9,12-13,15,22H,2-4,6-8,10-11H2,1H3
• InChIKey: ADKBUSHBELLDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93299407
• LogD (pH = 7.4): 1.6979222
• Log P: 1.7255136
• 摩尔折射率: 97.4388 cm^3
• 极化性: 37.20714 Å^3
• 极化表面积: 69.81 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: 0.48
• LOG S: -2.26
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7