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

• ChemBase ID: 673888
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(c(CN2C(CCc3ccccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1CCc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)17-9-4-12-20-18(17)14-21-13-5-8-16(21)11-10-15-6-2-1-3-7-15/h1-4,6-7,9,12,16H,5,8,10-11,13-14H2,(H,22,23)
• InChIKey: CYHPOUKAKCYEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.139781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62853414
• LogD (pH = 7.4): 0.61561126
• Log P: 0.62920016
• Molar Refractivity: 90.3576 cm^3
• Polarizability: 34.960903 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6