N-(3-chloro-4-fluorophenyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 643903
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H20ClFN4O/c1-2-22-10-7-20-16(22)12-5-8-23(9-6-12)17(24)21-13-3-4-15(19)14(18)11-13/h3-4,7,10-12H,2,5-6,8-9H2,1H3,(H,21,24)
• InChIKey: IVXCJPHAFLCYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-4-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.404862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.243784
• LogD (pH = 7.4): 2.895489
• Log P: 2.9262903
• 摩尔折射率: 93.2493 cm^3
• 极化性: 34.61038 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3