1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 441380
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1cc(c(cc1)O)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cc1ccc(c(c1)F)O)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-2-25-8-5-16-19(23-13-22-16)20(25)6-9-24(10-7-20)18(27)12-14-3-4-17(26)15(21)11-14/h3-4,11,13,26H,2,5-10,12H2,1H3,(H,22,23)
• InChIKey: UMZAKOZQUORCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-[2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.492032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86705434
• LogD (pH = 7.4): 0.58410084
• Log P: 0.79290485
• 摩尔折射率: 101.7607 cm^3
• 极化性: 38.47759 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.73
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3