2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 432952
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(CC(=O)O)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: OC(=O)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C15H21NO3/c17-14-8-5-12(6-9-14)4-7-13-3-1-2-10-16(13)11-15(18)19/h5-6,8-9,13,17H,1-4,7,10-11H2,(H,18,19)
• InChIKey: AKDLSGJUQHFHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: {2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid
• 别名: {2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.7970176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0017073957
• LogD (pH = 7.4): 9.062906E-4
• Log P: 0.0017322126
• 摩尔折射率: 73.8344 cm^3
• 极化性: 28.738237 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -3.04
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5