1-{1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 847500
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccccc1F)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-27-13-18(26)25-9-6-17-19(23-14-22-17)20(25)7-10-24(11-8-20)12-15-4-2-3-5-16(15)21/h2-5,14H,6-13H2,1H3,(H,22,23)
• InChIKey: MLNOEJLWEPEAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(2-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(2-fluorobenzyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6060447
• LogD (pH = 7.4): 0.30742213
• Log P: 0.7837337
• 摩尔折射率: 101.3753 cm^3
• 极化性: 38.63699 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: 0.96
• LOG S: -2.73
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4