3-(5-{1-[1-(furan-2-carbonyl)piperidin-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 646668
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(n(C2CN(C(=O)c3occc3)CCC2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C20H19N3O3S/c24-10-2-4-15-12-18(27-14-15)19-21-7-9-23(19)16-5-1-8-22(13-16)20(25)17-6-3-11-26-17/h3,6-7,9,11-12,14,16,24H,1,5,8,10,13H2
• InChIKey: KMPXUGAOOORMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[1-(furan-2-carbonyl)piperidin-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[1-(furan-2-carbonyl)piperidin-3-yl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[1-(2-furoyl)piperidin-3-yl]-1H-imidazol-2-yl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0885725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9710884
• LogD (pH = 7.4): 2.2080538
• Log P: 2.2123888
• 摩尔折射率: 110.9117 cm^3
• 极化性: 38.920853 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5