5-methanesulfonyl-1'-[(3-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 789810
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C19H26N4O2S/c1-15-4-3-5-16(12-15)13-22-10-7-19(8-11-22)18-17(20-14-21-18)6-9-23(19)26(2,24)25/h3-5,12,14H,6-11,13H2,1-2H3,(H,20,21)
• InChIKey: AEKAANJPBNABHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-[(3-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-[(3-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-methylbenzyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9088211
• LogD (pH = 7.4): 0.074182615
• Log P: 0.8236135
• 摩尔折射率: 103.3477 cm^3
• 极化性: 40.44922 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2