3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(5-methylfuran-2-yl)benzoyl]piperidine

• ChemBase编号: 486425
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C2CN(C(=O)c3ccc(c4oc(cc4)C)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H25N3O2/c1-3-24-14-12-23-21(24)19-5-4-13-25(15-19)22(26)18-9-7-17(8-10-18)20-11-6-16(2)27-20/h6-12,14,19H,3-5,13,15H2,1-2H3
• InChIKey: YCPQXDJWYDKJEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(5-methylfuran-2-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[4-(5-methylfuran-2-yl)benzoyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[4-(5-methyl-2-furyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5201411
• LogD (pH = 7.4): 3.1599085
• Log P: 3.1889598
• 摩尔折射率: 106.2896 cm^3
• 极化性: 41.233562 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4