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

• ChemBase编号: 683325
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1c(cc(cc1)C)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(cc1OC)C)nc[nH]2
• InChI: InChI=1S/C22H30N4O3/c1-16-4-5-17(19(12-16)29-3)13-25-10-7-22(8-11-25)21-18(23-15-24-21)6-9-26(22)20(27)14-28-2/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: SWLBWEBCLNHULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(2-methoxy-4-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[(2-methoxy-4-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(2-methoxy-4-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7224201
• LogD (pH = 7.4): 0.25847244
• Log P: 0.99678195
• 摩尔折射率: 112.6633 cm^3
• 极化性: 43.24272 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.2
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5