(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 542656
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C15H27N3O3S/c1-5-17-11-14(9-16-17)22(20,21)18-7-6-15(4,19)13(10-18)8-12(2)3/h9,11-13,19H,5-8,10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: VQBNAIUHMSETHN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(1-ethylpyrazol-4-ylsulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.70389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0654104
• LogD (pH = 7.4): 1.0654129
• Log P: 1.065413
• 摩尔折射率: 98.1908 cm^3
• 极化性: 34.366943 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: 2.39
• LOG S: -3.64
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4