2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 637889
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(CN2CC(c3c(ccc(c3)OC)OC)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ncccc1C(=O)O)OC
• InChI: InChI=1S/C19H22N2O4/c1-24-14-5-6-18(25-2)16(10-14)13-7-9-21(11-13)12-17-15(19(22)23)4-3-8-20-17/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: CLWYVCALDQQQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1984804
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69680595
• LogD (pH = 7.4): -0.77801293
• Log P: -0.6981832
• Molar Refractivity: 94.2118 cm^3
• Polarizability: 36.319016 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -1.58
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6