1-[1'-(2-fluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 694549
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(F)cccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1F)nc[nH]2
• InChI: InChI=1S/C20H23FN4O2/c1-2-17(26)25-10-7-16-18(23-13-22-16)20(25)8-11-24(12-9-20)19(27)14-5-3-4-6-15(14)21/h3-6,13H,2,7-12H2,1H3,(H,22,23)
• InChIKey: XYAJYLZESSKJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-fluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-fluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2-fluorobenzoyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56043184
• LogD (pH = 7.4): 1.0028924
• Log P: 1.0149868
• 摩尔折射率: 99.8779 cm^3
• 极化性: 37.440228 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2