2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 840120
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CN2C(CCc3cc(O)ccc3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C20H24N2O3/c23-17-7-3-5-15(13-17)9-10-16-6-1-2-12-22(16)14-19-18(20(24)25)8-4-11-21-19/h3-5,7-8,11,13,16,23H,1-2,6,9-10,12,14H2,(H,24,25)
• InChIKey: UTAAXFQUQFUDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1415212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77063864
• LogD (pH = 7.4): 0.7475125
• Log P: 0.77101225
• 摩尔折射率: 96.9395 cm^3
• 极化性: 37.403553 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6