2-(2-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 842106
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2cc(c(cc2)O)F)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H21FN4O3/c19-14-8-12(3-4-15(14)24)9-17(26)22-6-1-2-13(10-22)18-21-5-7-23(18)11-16(20)25/h3-5,7-8,13,24H,1-2,6,9-11H2,(H2,20,25)
• InChIKey: FWEDOJFVDQWSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3-fluoro-4-hydroxyphenyl)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.409635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21455522
• LogD (pH = 7.4): 0.35038564
• Log P: 0.41546133
• 摩尔折射率: 93.0197 cm^3
• 极化性: 35.349373 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.4
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 5