1-[1'-(4-chlorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 430459
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)Cl)nc[nH]2
• InChI: InChI=1S/C20H23ClN4O3/c1-28-12-17(26)25-9-6-16-18(23-13-22-16)20(25)7-10-24(11-8-20)19(27)14-2-4-15(21)5-3-14/h2-5,13H,6-12H2,1H3,(H,22,23)
• InChIKey: AOLZLDNRIWOGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-chlorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(4-chlorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(4-chlorobenzoyl)-5-(methoxyacetyl)-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): 0.14713268
• LogD (pH = 7.4): 0.58957857
• Log P: 0.6016721
• 摩尔折射率: 106.2928 cm^3
• 极化性: 40.35872 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.83
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3