1-{1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 442355
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C/C=C/c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H26N4O/c1-17(26)25-13-9-19-20(23-16-22-19)21(25)10-14-24(15-11-21)12-5-8-18-6-3-2-4-7-18/h2-8,16H,9-15H2,1H3,(H,22,23)/b8-5+
• InChIKey: WWHNFIOWKPHOMD-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[(2E)-3-phenylprop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-[(2E)-3-phenylprop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2947167
• LogD (pH = 7.4): 0.68301743
• Log P: 1.425069
• 摩尔折射率: 105.0241 cm^3
• 极化性: 39.946835 Å^3
• 极化表面积: 52.23 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: 1.73
• LOG S: -3.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3