3-(1-ethyl-1H-imidazol-2-yl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 698655
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C1(C(=O)N2CC(c3n(ccn3)CC)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O/c1-2-23-13-11-22-18(23)15-4-3-12-24(14-15)19(25)20(9-10-20)16-5-7-17(21)8-6-16/h5-8,11,13,15H,2-4,9-10,12,14H2,1H3
• InChIKey: CYEBJXSMFUYQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3712478
• LogD (pH = 7.4): 3.011017
• Log P: 3.0400686
• 摩尔折射率: 95.1539 cm^3
• 极化性: 36.31913 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4