4-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 670636
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-25-18-10-20-16(9-17(18)22)12-21-8-2-3-15(11-21)13-4-6-14(7-5-13)19(23)24/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: WPLNBLRTPZBGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9261725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29797378
• LogD (pH = 7.4): -0.6039666
• Log P: -0.30523092
• 摩尔折射率: 94.3305 cm^3
• 极化性: 36.24629 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5