{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 506446
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-20-12-9-19-18(20)17(22)15-7-10-21(11-8-15)13-14-3-5-16(6-4-14)25(2,23)24/h3-6,9,12,15,17,22H,7-8,10-11,13H2,1-2H3
• InChIKey: UGWWVIRWKVQBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40297276
• LogD (pH = 7.4): 0.6144053
• Log P: 0.64841336
• 摩尔折射率: 98.683 cm^3
• 极化性: 38.784843 Å^3
• 极化表面积: 75.43 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: -0.19
• LOG S: -0.68
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5