1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 657572
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC(n1nccc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC(n1cccn1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-15(26-8-3-7-23-26)12-17(27)24-10-5-20(6-11-24)19-16(21-14-22-19)4-9-25(20)18(28)13-29-2/h3,7-8,14-15H,4-6,9-13H2,1-2H3,(H,21,22)
• InChIKey: IVNAHINXBQEESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyrazol-1-yl)butan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(1H-pyrazol-1-yl)butanoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.55519
• LogD (pH = 7.4): -1.1126195
• Log P: -1.1005243
• 摩尔折射率: 118.338 cm^3
• 极化性: 41.032684 Å^3
• 极化表面积: 96.35 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: -0.05
• LOG S: -3.39
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5