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

• ChemBase编号: 708791
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(n(ccn1)CC)CN(C(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-3-25-12-10-23-19(25)15-24(2)21(28)17-7-8-20(27)26(14-17)11-9-16-5-4-6-18(22)13-16/h4-6,10,12-13,17H,3,7-9,11,14-15H2,1-2H3
• InChIKey: CSMROKQWBAIJGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9887604
• LogD (pH = 7.4): 1.5065196
• Log P: 1.5231868
• 摩尔折射率: 105.5808 cm^3
• 极化性: 40.1246 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6