N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2-fluorobenzamide

• ChemBase编号: 479304
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C2CN(C(=O)CCNC(=O)c3c(F)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-2-24-13-11-22-19(24)15-6-5-12-25(14-15)18(26)9-10-23-20(27)16-7-3-4-8-17(16)21/h3-4,7-8,11,13,15H,2,5-6,9-10,12,14H2,1H3,(H,23,27)
• InChIKey: NBWPFDRUPDPEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2-fluorobenzamide
• IUPAC传统名: N-{3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2-fluorobenzamide
• 别名: N-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2-fluorobenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88753706
• LogD (pH = 7.4): 1.5273058
• Log P: 1.556358
• 摩尔折射率: 101.3321 cm^3
• 极化性: 38.08273 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6