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

• ChemBase编号: 690683
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cc(C)ccc1F)nc[nH]2
• InChI: InChI=1S/C21H27FN4O2/c1-15-3-4-17(22)16(11-15)12-25-9-6-21(7-10-25)20-18(23-14-24-20)5-8-26(21)19(27)13-28-2/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: GBRKGGTXYYVZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2-fluoro-5-methylphenyl)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-fluoro-5-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(2-fluoro-5-methylbenzyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.216453
• LogD (pH = 7.4): 0.7323656
• Log P: 1.2971551
• 摩尔折射率: 106.4165 cm^3
• 极化性: 40.397003 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: 1.42
• LOG S: -3.23
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4