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

• ChemBase编号: 675034
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)F
• InChI: InChI=1S/C20H25FN4O2/c1-14(26)25-8-5-18-19(23-13-22-18)20(25)6-9-24(10-7-20)12-15-11-16(27-2)3-4-17(15)21/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23)
• InChIKey: SPNYYDMWCJPKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[(2-fluoro-5-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-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

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3772404
• LogD (pH = 7.4): 0.46255958
• Log P: 0.800184
• 摩尔折射率: 101.3851 cm^3
• 极化性: 38.620464 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3