(3S,4S)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 489326
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: s1c(ccc1CN1C[C@@H]([C@](CC1)(O)C)O)C1CCCC1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C16H25NO2S/c1-16(19)8-9-17(11-15(16)18)10-13-6-7-14(20-13)12-4-2-3-5-12/h6-7,12,15,18-19H,2-5,8-11H2,1H3/t15-,16-/m0/s1
• InChIKey: KNLIKMDLAQWNJA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(5-cyclopentylthiophen-2-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(5-cyclopentyl-2-thienyl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2162493
• LogD (pH = 7.4): 1.5526848
• Log P: 2.5387256
• 摩尔折射率: 82.4019 cm^3
• 极化性: 32.305492 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.52
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3