1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 405470
• 分子式: C16H22FNO3S
• 平均质量: 327.4141832
• 单一同位素质量: 327.13044279
• SMILES: N1(C(=O)C(CCSC)O)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)Oc1cccc(c1)F)O
• InChI: InChI=1S/C16H22FNO3S/c1-22-10-7-15(19)16(20)18-8-5-13(6-9-18)21-14-4-2-3-12(17)11-14/h2-4,11,13,15,19H,5-10H2,1H3
• InChIKey: OUHPJLFLABCYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(3-fluorophenoxy)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6149216
• LogD (pH = 7.4): 1.6149207
• Log P: 1.6149216
• 摩尔折射率: 85.7447 cm^3
• 极化性: 33.279743 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6