4-(2-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 377587
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C17H23N3O3S/c1-19-12-17(18-13-19)24(22,23)20-11-3-2-4-15(20)8-5-14-6-9-16(21)10-7-14/h6-7,9-10,12-13,15,21H,2-5,8,11H2,1H3
• InChIKey: XYQXXCPVMYTCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-{2-[1-(1-methylimidazol-4-ylsulfonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.789782
• LogD (pH = 7.4): 2.7871814
• Log P: 2.790563
• 摩尔折射率: 93.936 cm^3
• 极化性: 36.571346 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.72
• LOG S: -2.64
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4