6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 851036
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(N2CCC(C(Cc3ccccc3)O)CC2)cccc1C(=O)O
• Canonical SMILES: OC(C1CCN(CC1)c1cccc(n1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-17(13-14-5-2-1-3-6-14)15-9-11-21(12-10-15)18-8-4-7-16(20-18)19(23)24/h1-8,15,17,22H,9-13H2,(H,23,24)
• InChIKey: GBOCWZMBTJASBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7274597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3071351
• LogD (pH = 7.4): 0.7621579
• Log P: 1.3225178
• 摩尔折射率: 93.1075 cm^3
• 极化性: 35.201653 Å^3
• 极化表面积: 73.66 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: 1.94
• LOG S: -3.24
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5