2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid

• ChemBase编号: 750377
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-24-16-4-6-17(7-5-16)25-13-14-3-2-10-21(12-14)18-11-15(19(22)23)8-9-20-18/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: GMJCFSBPNSGVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-4-carboxylic acid
• 别名: 2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 0.891889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4137155
• LogD (pH = 7.4): 1.0224031
• Log P: 1.4219995
• 摩尔折射率: 95.066 cm^3
• 极化性: 36.01955 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 3.4
• LOG S: -4.6
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6