1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 585085
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(S(=O)(=O)N2CCC(CC2)(O)CO)c(n(nc1C)c1ccccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H23N3O4S/c1-13-16(14(2)20(18-13)15-6-4-3-5-7-15)25(23,24)19-10-8-17(22,12-21)9-11-19/h3-7,21-22H,8-12H2,1-2H3
• InChIKey: HEKVAFPLOLFSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(3,5-dimethyl-1-phenylpyrazol-4-ylsulfonyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.804028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.004948028
• LogD (pH = 7.4): -0.004895829
• Log P: -0.0048949905
• 摩尔折射率: 96.0184 cm^3
• 极化性: 37.803085 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3