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

• ChemBase编号: 445574
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1c(ncc1)CC)Cc1cc(F)ccc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c1-2-19-23-10-12-25(19)11-4-9-24-21(28)17-7-8-20(27)26(15-17)14-16-5-3-6-18(22)13-16/h3,5-6,10,12-13,17H,2,4,7-9,11,14-15H2,1H3,(H,24,28)
• InChIKey: WLCHDUXXRXFUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5472106
• LogD (pH = 7.4): 1.3436581
• Log P: 1.5416832
• 摩尔折射率: 105.2629 cm^3
• 极化性: 40.12704 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7