(3R,4S)-3,4-dimethyl-1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-4-ol

• ChemBase编号: 774050
• 分子式: C12H25N3O3S
• 平均质量: 291.4102
• 单一同位素质量: 291.16166268
• SMILES: S(=O)(=O)(N1C[C@H]([C@](CC1)(O)C)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C12H25N3O3S/c1-11-10-15(5-4-12(11,2)16)19(17,18)14-8-6-13(3)7-9-14/h11,16H,4-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: AAOWKBDFKVKZSW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(4-methylpiperazin-1-ylsulfonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(4-methyl-1-piperazinyl)sulfonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.713004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.352944
• LogD (pH = 7.4): -1.243172
• Log P: -1.1715202
• 摩尔折射率: 75.2574 cm^3
• 极化性: 30.395506 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.6
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 0