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

• ChemBase编号: 590845
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: N1(C(=O)C(CCSC)O)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)Oc1ccccc1OC)O
• InChI: InChI=1S/C17H25NO4S/c1-21-15-5-3-4-6-16(15)22-13-7-10-18(11-8-13)17(20)14(19)9-12-23-2/h3-6,13-14,19H,7-12H2,1-2H3
• InChIKey: FITIPSUXGIFOOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.144733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3145484
• LogD (pH = 7.4): 1.3145475
• Log P: 1.3145484
• 摩尔折射率: 91.9915 cm^3
• 极化性: 36.11296 Å^3

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67