1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase编号: 848658
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)CCc2oc(c3sccc3)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C19H21N3O2S/c23-18(22-11-1-3-14(13-22)19-20-9-10-21-19)8-6-15-5-7-16(24-15)17-4-2-12-25-17/h2,4-5,7,9-10,12,14H,1,3,6,8,11,13H2,(H,20,21)
• InChIKey: JSNSWDVGIPCTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• 别名: 3-(1H-imidazol-2-yl)-1-{3-[5-(2-thienyl)-2-furyl]propanoyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6188691
• LogD (pH = 7.4): 2.3321638
• Log P: 2.3748903
• 摩尔折射率: 97.0684 cm^3
• 极化性: 38.42867 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5