1'-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 411363
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N(C)CCc2c3nc[nH]2)c(cc1OC)F
• InChI: InChI=1S/C20H27FN4O2/c1-24-7-4-16-19(23-13-22-16)20(24)5-8-25(9-6-20)12-14-10-17(26-2)18(27-3)11-15(14)21/h10-11,13H,4-9,12H2,1-3H3,(H,22,23)
• InChIKey: JSBCNJMJFGBFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-fluoro-4,5-dimethoxybenzyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4441516
• LogD (pH = 7.4): 0.36615324
• Log P: 1.4156184
• 摩尔折射率: 103.5771 cm^3
• 极化性: 39.52614 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.1
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4