6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-3-carboxylic acid

• ChemBase编号: 828465
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)O)cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c22-17-10-13(4-6-16-3-1-2-8-20-16)9-15(11-17)18-7-5-14(12-21-18)19(23)24/h5,7,9-12,16,20,22H,1-4,6,8H2,(H,23,24)
• InChIKey: ABUGCZXTYXAZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-3-carboxylic acid
• 别名: 6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8900678
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8637423
• LogD (pH = 7.4): 0.8701112
• Log P: 0.8715637
• 摩尔折射率: 92.3186 cm^3
• 极化性: 36.924397 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.25
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5