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

• ChemBase编号: 769404
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-17-15(11-23-12)16(21)19-5-4-18(14(9-19)2-6-20)8-13-3-7-22-10-13/h3,7,10-11,14,20H,2,4-6,8-9H2,1H3
• InChIKey: JYOJYGSYKIEOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]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): -0.21378069
• LogD (pH = 7.4): 0.5526947
• Log P: 0.5804091
• 摩尔折射率: 88.2109 cm^3
• 极化性: 33.5445 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.46
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5