3-(4-hydroxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide

• ChemBase编号: 387917
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(NC1CCN(CC1)CCSC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O2S/c1-26-14-13-23-11-9-19(10-12-23)22-21(25)18-4-2-3-17(15-18)16-5-7-20(24)8-6-16/h2-8,15,19,24H,9-14H2,1H3,(H,22,25)
• InChIKey: ZCYFEQVSNISJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide
• 别名: 4'-hydroxy-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.890482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19043067
• LogD (pH = 7.4): 1.8966142
• Log P: 2.9813554
• 摩尔折射率: 109.7272 cm^3
• 极化性: 43.32782 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.82
• LOG S: -3.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6