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

• ChemBase编号: 555872
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cc1ccc(F)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C21H25FN4O2/c1-2-18(27)26-10-7-17-20(24-14-23-17)21(26)8-11-25(12-9-21)19(28)13-15-3-5-16(22)6-4-15/h3-6,14H,2,7-13H2,1H3,(H,23,24)
• InChIKey: WNZNIFIQZJMTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(4-fluorophenyl)acetyl]-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-(4-fluorophenyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(4-fluorophenyl)acetyl]-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): 0.5405972
• LogD (pH = 7.4): 0.9830578
• Log P: 0.9951522
• 摩尔折射率: 103.9293 cm^3
• 极化性: 39.48045 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3