1-[1'-(4-fluoro-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 460646
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(c(cc1)F)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)F)nc[nH]2
• InChI: InChI=1S/C21H25FN4O3/c1-14-11-15(3-4-16(14)22)20(28)25-9-6-21(7-10-25)19-17(23-13-24-19)5-8-26(21)18(27)12-29-2/h3-4,11,13H,5-10,12H2,1-2H3,(H,23,24)
• InChIKey: KIEIFWPZFNRSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-fluoro-3-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(4-fluoro-3-methylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(4-fluoro-3-methylbenzoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19921127
• LogD (pH = 7.4): 0.64165723
• Log P: 0.6537508
• 摩尔折射率: 106.7456 cm^3
• 极化性: 39.926533 Å^3
• 极化表面积: 78.53 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: 0.73
• LOG S: -2.74
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3