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

• ChemBase编号: 533363
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-20(27)26-12-9-19-21(24-16-23-19)22(26)10-13-25(14-11-22)15-17-5-7-18(8-6-17)28-4-2/h5-8,16H,3-4,9-15H2,1-2H3,(H,23,24)
• InChIKey: AWJPDQQCROSKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0895679
• LogD (pH = 7.4): 0.8930191
• Log P: 1.7148259
• 摩尔折射率: 110.5442 cm^3
• 极化性: 42.62155 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: 1.99
• LOG S: -3.69
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5