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

• ChemBase编号: 643742
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H27FN4O2/c1-29-19-5-2-15(12-17(19)23)13-26-10-7-22(8-11-26)20-18(24-14-25-20)6-9-27(22)21(28)16-3-4-16/h2,5,12,14,16H,3-4,6-11,13H2,1H3,(H,24,25)
• InChIKey: UMKJPLIDOWKKOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73485196
• LogD (pH = 7.4): 1.1583022
• Log P: 1.5799803
• 摩尔折射率: 108.7843 cm^3
• 极化性: 41.571983 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.21
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4