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

• ChemBase编号: 566613
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-3-27-19-7-5-4-6-17(19)14-24-12-9-21(10-13-24)20-18(22-15-23-20)8-11-25(21)16(2)26/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: AQDHBDQLBDFFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2-ethoxyphenyl)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'-[(2-ethoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-(2-ethoxybenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6628093
• LogD (pH = 7.4): 0.3137182
• Log P: 1.01429
• 摩尔折射率: 105.9173 cm^3
• 极化性: 40.780224 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4