1'-[(4-methanesulfonylphenyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 744127
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(cc1)S(=O)(=O)C)nc[nH]2
• InChI: InChI=1S/C19H26N4O2S/c1-22-10-7-17-18(21-14-20-17)19(22)8-11-23(12-9-19)13-15-3-5-16(6-4-15)26(2,24)25/h3-6,14H,7-13H2,1-2H3,(H,20,21)
• InChIKey: RZURHQCNJGXGLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.131402
• LogD (pH = 7.4): -0.23657157
• Log P: 0.42856756
• 摩尔折射率: 104.4379 cm^3
• 极化性: 40.798103 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -0.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3