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

• ChemBase编号: 630311
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(cc(cc1)C)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(cc1F)C)nc[nH]2
• InChI: InChI=1S/C21H27FN4O/c1-3-19(27)26-9-6-18-20(24-14-23-18)21(26)7-10-25(11-8-21)13-16-5-4-15(2)12-17(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,23,24)
• InChIKey: XUGBTIOHNNOTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24385072
• LogD (pH = 7.4): 1.6791586
• Log P: 2.1718125
• 摩尔折射率: 104.59 cm^3
• 极化性: 39.68581 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3