1-[(1-ethyl-1H-imidazol-5-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 629044
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(cnc1)CC)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: CCn1cncc1CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H26N4O2/c1-2-26-16-23-14-20(26)15-25-10-8-17(9-11-25)22(27)24-19-6-3-5-18(13-19)21-7-4-12-28-21/h3-7,12-14,16-17H,2,8-11,15H2,1H3,(H,24,27)
• InChIKey: CUELVAPXJNMEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27723297
• LogD (pH = 7.4): 1.8615093
• Log P: 2.5115423
• 摩尔折射率: 111.2646 cm^3
• 极化性: 43.044792 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.91
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6