1-[(4-methanesulfonylphenyl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 845749
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C2CN(Cc3ccc(S(=O)(=O)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O2S/c1-19-11-9-18-17(19)15-4-3-10-20(13-15)12-14-5-7-16(8-6-14)23(2,21)22/h5-9,11,15H,3-4,10,12-13H2,1-2H3
• InChIKey: GSRGQCCBPJETOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[4-(methylsulfonyl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31341615
• LogD (pH = 7.4): 1.2029413
• Log P: 1.4088315
• 摩尔折射率: 92.5387 cm^3
• 极化性: 36.239372 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4