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

• ChemBase编号: 550575
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(C2CN(C(=O)CCc3oc(cc3)c3ccc(cc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O2/c1-3-26-16-14-25-24(26)20-5-4-15-27(17-20)23(28)13-11-21-10-12-22(29-21)19-8-6-18(2)7-9-19/h6-10,12,14,16,20H,3-5,11,13,15,17H2,1-2H3
• InChIKey: GIMOAXLTZIKQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{3-[5-(4-methylphenyl)-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): 3.0228267
• LogD (pH = 7.4): 3.662596
• Log P: 3.6916478
• 摩尔折射率: 114.865 cm^3
• 极化性: 45.142048 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: 4.2
• LOG S: -5.64
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6