2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 499588
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: N1(C(CO)CO)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: OCC(N1CCC(CC1)Sc1cccc(c1)C)CO
• InChI: InChI=1S/C15H23NO2S/c1-12-3-2-4-15(9-12)19-14-5-7-16(8-6-14)13(10-17)11-18/h2-4,9,13-14,17-18H,5-8,10-11H2,1H3
• InChIKey: JNTWPFFNFNGJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{4-[(3-methylphenyl)thio]piperidin-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.738355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.309098
• LogD (pH = 7.4): 0.43096778
• Log P: 1.6136975
• 摩尔折射率: 81.6624 cm^3
• 极化性: 31.906301 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.34
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5