4-(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 314653
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1S(=O)(=O)c1cn(nc1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-18(13-20(2)19-14)25(23,24)21-12-4-3-5-16(21)9-6-15-7-10-17(22)11-8-15/h7-8,10-11,13,16,22H,3-6,9,12H2,1-2H3
• InChIKey: IVRKMXJXTUCTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-{2-[1-(1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(1,3-dimethyl-1H-pyrazol-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): 2.6500525
• LogD (pH = 7.4): 2.646757
• Log P: 2.6501298
• 摩尔折射率: 109.2659 cm^3
• 极化性: 38.319527 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: 2.96
• LOG S: -3.8
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4