1'-benzoyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 681074
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)22-10-7-15-16(20-13-19-15)18(22)8-11-21(12-9-18)17(23)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,20)
• InChIKey: XCSKFXDZRGZYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-benzoyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-benzoyl-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-benzoyl-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77817935
• LogD (pH = 7.4): -0.34482306
• Log P: -0.3332122
• 摩尔折射率: 98.6356 cm^3
• 极化性: 38.19324 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1