2-[4-(ethylsulfanyl)phenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 700671
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: N1(C(C(=O)O)c2ccc(SCC)cc2)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CCSc1ccc(cc1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO3S/c1-2-26-18-10-8-16(9-11-18)19(20(23)24)22-14-12-21(25,13-15-22)17-6-4-3-5-7-17/h3-11,19,25H,2,12-15H2,1H3,(H,23,24)
• InChIKey: FQHNKJHEAAZTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethylsulfanyl)phenyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: [4-(ethylsulfanyl)phenyl](4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• 别名: [4-(ethylthio)phenyl](4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4796169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72517556
• LogD (pH = 7.4): 0.7126554
• Log P: 0.72521275
• 摩尔折射率: 106.2138 cm^3
• 极化性: 41.45711 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.63
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6