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

• ChemBase编号: 666953
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1cc(ccc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cccc(c1)C)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-16-4-3-5-17(12-16)13-19(27)25-10-7-22(8-11-25)21-18(23-15-24-21)6-9-26(22)20(28)14-29-2/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: IMTNXNHDMXPCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(3-methylphenyl)acetyl]-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-(3-methylphenyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(3-methylphenyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036674846
• LogD (pH = 7.4): 0.47912067
• Log P: 0.49121425
• 摩尔折射率: 110.5806 cm^3
• 极化性: 42.258232 Å^3
• 极化表面积: 78.53 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: 1.51
• LOG S: -3.38
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4