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

• ChemBase编号: 568596
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cc(OC)ccc1F)nc[nH]2
• InChI: InChI=1S/C22H31FN4O/c1-3-4-10-27-11-7-20-21(25-16-24-20)22(27)8-12-26(13-9-22)15-17-14-18(28-2)5-6-19(17)23/h5-6,14,16H,3-4,7-13,15H2,1-2H3,(H,24,25)
• InChIKey: ZSXHLVNVLIQLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.955424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7426208
• LogD (pH = 7.4): 1.9427385
• Log P: 2.8971887
• 摩尔折射率: 110.9875 cm^3
• 极化性: 42.513054 Å^3
• 极化表面积: 44.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.66
• 极化表面积: 44.39 Å^2