1'-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 572421
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(CC2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)13-27-9-6-19-21(25-15-24-19)22(27)7-10-26(11-8-22)14-17-4-5-20(28-3)18(23)12-17/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,24,25)
• InChIKey: JKIZQWVZFXUGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluoro-4-methoxybenzyl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89596665
• LogD (pH = 7.4): 1.7884015
• Log P: 2.8175929
• 摩尔折射率: 110.8581 cm^3
• 极化性: 42.513676 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.39
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5