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

• ChemBase编号: 852302
• 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)C)CCN(C(=O)Cc1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H23FN4O2/c1-14(26)25-9-6-17-19(23-13-22-17)20(25)7-10-24(11-8-20)18(27)12-15-2-4-16(21)5-3-15/h2-5,13H,6-12H2,1H3,(H,22,23)
• InChIKey: KMTSFGMABIOODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenyl)ethanone
• 别名: 5-acetyl-1'-[(4-fluorophenyl)acetyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15994036
• LogD (pH = 7.4): 0.28252187
• Log P: 0.2946163
• 摩尔折射率: 99.3024 cm^3
• 极化性: 37.64712 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: 1.21
• LOG S: -2.93
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2