2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 756967
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(CC(=O)N2CC(N(Cc3cocc3)CC2)CCO)sc(nc1C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-17(25-14(2)19-13)9-18(23)21-6-5-20(16(11-21)3-7-22)10-15-4-8-24-12-15/h4,8,12,16,22H,3,5-7,9-11H2,1-2H3
• InChIKey: ZIRDPBIJAULBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
• 别名: 2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-(3-furylmethyl)piperazin-2-yl]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): -0.6404453
• LogD (pH = 7.4): 0.38225573
• Log P: 0.43853372
• 摩尔折射率: 97.0099 cm^3
• 极化性: 37.32111 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6