1-(2,5-dimethylfuran-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 332114
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-8-17(14(2)25-13)19(24)23-6-3-4-15(9-23)18-20-5-7-22(18)10-16-11-26-12-21-16/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3
• InChIKey: MHKJJLCGKMZTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2881695
• LogD (pH = 7.4): 1.9033948
• Log P: 1.9292246
• 摩尔折射率: 100.9758 cm^3
• 极化性: 37.620472 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4