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

• ChemBase编号: 644778
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2ccc(c3oc(cc3)C)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H25N3O2/c1-3-24-15-12-23-21(24)18-10-13-25(14-11-18)22(26)19-7-5-17(6-8-19)20-9-4-16(2)27-20/h4-9,12,15,18H,3,10-11,13-14H2,1-2H3
• InChIKey: HJTGLMOCBXPQLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.01
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.53

JChem

• 摩尔折射率: 106.4436 cm^3
• 极化性: 41.233658 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3505461
• LogD (pH = 7.4): 3.0022516
• Log P: 3.0330524