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

• ChemBase编号: 590741
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: N1(C(=O)C(CCSC)O)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)Oc1ccccc1C)O
• InChI: InChI=1S/C17H25NO3S/c1-13-5-3-4-6-16(13)21-14-7-10-18(11-8-14)17(20)15(19)9-12-22-2/h3-6,14-15,19H,7-12H2,1-2H3
• InChIKey: WOVKGKMUBIITLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(2-methylphenoxy)-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): 1.985641
• LogD (pH = 7.4): 1.9856402
• Log P: 1.985641
• 摩尔折射率: 90.5695 cm^3
• 极化性: 35.34664 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: 2.98
• LOG S: -4.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6