{2-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenyl}methanol

• ChemBase ID: 421701
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(C(=O)N2CCCC2)c(c2c(CO)cccc2)nccc1
• Canonical SMILES: OCc1ccccc1c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C17H18N2O2/c20-12-13-6-1-2-7-14(13)16-15(8-5-9-18-16)17(21)19-10-3-4-11-19/h1-2,5-9,20H,3-4,10-12H2
• InChIKey: DPRCJSSNVSGMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenyl}methanol
• IUPAC Traditional name: {2-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenyl}methanol
• Synonyms: {2-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7238789
• LogD (pH = 7.4): 1.7250739
• Log P: 1.7250892
• Molar Refractivity: 81.894 cm^3
• Polarizability: 32.319542 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.13
• LOG S: -2.68
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3