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

• ChemBase编号: 772439
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(c3oc(cc3)C)cc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H23N3O2/c1-15-3-8-19(26-15)16-4-6-18(7-5-16)21(25)24-12-9-17(10-13-24)20-22-11-14-23(20)2/h3-8,11,14,17H,9-10,12-13H2,1-2H3
• InChIKey: AXHFTLBCJYTMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9803543
• LogD (pH = 7.4): 2.643611
• Log P: 2.6762445
• 摩尔折射率: 101.695 cm^3
• 极化性: 39.390003 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3