4-(1-butyl-1H-imidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 673467
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)Nc1ccc(F)cc1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-3-11-23-14-10-21-18(23)15-8-12-24(13-9-15)19(25)22-17-6-4-16(20)5-7-17/h4-7,10,14-15H,2-3,8-9,11-13H2,1H3,(H,22,25)
• InChIKey: HFEIIEBTLCIBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carboxamide
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-N-(4-fluorophenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.71737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6079037
• LogD (pH = 7.4): 3.2586772
• Log P: 3.2893367
• 摩尔折射率: 97.5695 cm^3
• 极化性: 36.340267 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5