1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 576074
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C(=O)CSC)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: CSCC(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C16H23NO2S/c1-20-12-16(19)17-10-3-2-6-14(17)9-8-13-5-4-7-15(18)11-13/h4-5,7,11,14,18H,2-3,6,8-10,12H2,1H3
• InChIKey: YRXJJIAASAMIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-(2-{1-[(methylthio)acetyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0948625
• LogD (pH = 7.4): 3.0912135
• Log P: 3.0949092
• 摩尔折射率: 84.5012 cm^3
• 极化性: 32.888103 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: 3.15
• LOG S: -3.45
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5