1-[1'-(3-fluoro-4-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 864610
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H23FN4O3/c1-13(26)25-8-5-16-18(23-12-22-16)20(25)6-9-24(10-7-20)19(27)14-3-4-17(28-2)15(21)11-14/h3-4,11-12H,5-10H2,1-2H3,(H,22,23)
• InChIKey: RWQLYLTVJDYHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-fluoro-4-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(3-fluoro-4-methoxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(3-fluoro-4-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2977771
• LogD (pH = 7.4): 0.14468522
• Log P: 0.15677968
• 摩尔折射率: 101.7142 cm^3
• 极化性: 38.154133 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2