1-(1'-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 630177
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C22H28N4O2/c1-3-14-28-19-6-4-18(5-7-19)15-25-12-9-22(10-13-25)21-20(23-16-24-21)8-11-26(22)17(2)27/h3-7,16H,1,8-15H2,2H3,(H,23,24)
• InChIKey: KUZMXPWLZIYEAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4130682
• LogD (pH = 7.4): 0.5694346
• Log P: 1.388732
• 摩尔折射率: 110.3314 cm^3
• 极化性: 42.380302 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5