3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol

• ChemBase ID: 393795
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(O)ccc2)nccc1
• Canonical SMILES: Oc1cccc(c1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C16H16N2O2/c19-13-6-3-5-12(11-13)15-14(7-4-8-17-15)16(20)18-9-1-2-10-18/h3-8,11,19H,1-2,9-10H2
• InChIKey: OFJJXINSSZCRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.578143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1864262
• LogD (pH = 7.4): 2.1859887
• Log P: 2.1888735
• Molar Refractivity: 77.059 cm^3
• Polarizability: 30.464725 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -1.06
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2