4-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine

• ChemBase编号: 434122
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-3-24-14-11-23-21(24)18-9-12-25(13-10-18)22(26)19-15-16(2)27-20(19)17-7-5-4-6-8-17/h4-8,11,14-15,18H,3,9-10,12-13H2,1-2H3
• InChIKey: KOQAWZVZEBHLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-3-furoyl)piperidine

理论计算性质

JChem

• 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
• 摩尔折射率: 106.4436 cm^3
• 极化性: 41.24281 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: 2.98
• LOG S: -4.39
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4