1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase编号: 497272
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCc2oc(c3sccc3)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C21H25N3O2S/c1-2-23-14-11-22-21(23)16-9-12-24(13-10-16)20(25)8-6-17-5-7-18(26-17)19-4-3-15-27-19/h3-5,7,11,14-16H,2,6,8-10,12-13H2,1H3
• InChIKey: JBYHBFOJUFNZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{3-[5-(2-thienyl)-2-furyl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1169605
• LogD (pH = 7.4): 2.768666
• Log P: 2.7994668
• 摩尔折射率: 106.8677 cm^3
• 极化性: 42.02969 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.0
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6