1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenoxy)ethan-1-one

• ChemBase编号: 365840
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)COc1ccc(F)cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)COc1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-2-25-10-7-17-19(23-14-22-17)20(25)8-11-24(12-9-20)18(26)13-27-16-5-3-15(21)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,22,23)
• InChIKey: HYFXTXDAIPORHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenoxy)ethanone
• 别名: 5-ethyl-1'-[(4-fluorophenoxy)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88260335
• LogD (pH = 7.4): 0.60655755
• Log P: 1.1070937
• 摩尔折射率: 101.02 cm^3
• 极化性: 38.55009 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4