1-[2-(3-fluorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 500695
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ncc[nH]1
• InChI: InChI=1S/C18H21FN4O2/c19-15-3-1-2-13(10-15)6-9-23-12-14(4-5-17(23)24)18(25)22-11-16-20-7-8-21-16/h1-3,7-8,10,14H,4-6,9,11-12H2,(H,20,21)(H,22,25)
• InChIKey: HCKGFILIGVNKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.376559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08559507
• LogD (pH = 7.4): 0.69398594
• Log P: 0.7190267
• 摩尔折射率: 91.0388 cm^3
• 极化性: 34.70326 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -3.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6