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

• ChemBase编号: 848562
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C23H31FN4O/c1-17(2)6-10-28-11-7-20-22(26-16-25-20)23(28)8-12-27(13-9-23)15-18-4-5-21(29-3)19(24)14-18/h4-6,14,16H,7-13,15H2,1-3H3,(H,25,26)
• InChIKey: GTZABMGJMNKCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.584681
• LogD (pH = 7.4): 1.9558836
• Log P: 2.9345357
• 摩尔折射率: 116.2321 cm^3
• 极化性: 44.11282 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: 3.02
• LOG S: -3.68
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5