1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 714581
• 分子式: C16H20F3NO2S
• 平均质量: 347.3957096
• 单一同位素质量: 347.11668455
• SMILES: C(c1cc(C2(CCN(C(=O)CCSC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2S/c1-23-10-5-14(21)20-8-6-15(22,7-9-20)12-3-2-4-13(11-12)16(17,18)19/h2-4,11,22H,5-10H2,1H3
• InChIKey: KPDNZAAQHDMXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 1-[3-(methylthio)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.319357
• LogD (pH = 7.4): 2.319357
• Log P: 2.319357
• 摩尔折射率: 85.5407 cm^3
• 极化性: 32.15026 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.81
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5