1-[3-(methylsulfanyl)propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 413557
• 分子式: C16H22F3NOS
• 平均质量: 333.4121896
• 单一同位素质量: 333.13741999
• SMILES: C(c1cc(C2(CCN(CC2)CCCSC)O)ccc1)(F)(F)F
• Canonical SMILES: CSCCCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3NOS/c1-22-11-3-8-20-9-6-15(21,7-10-20)13-4-2-5-14(12-13)16(17,18)19/h2,4-5,12,21H,3,6-11H2,1H3
• InChIKey: DPOAQOMOYPQCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(methylsulfanyl)propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[3-(methylthio)propyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11750651
• LogD (pH = 7.4): 1.5103837
• Log P: 3.0425558
• 摩尔折射率: 86.0256 cm^3
• 极化性: 32.370575 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.76
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6