4-(2-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 545099
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H25N3O2/c1-21-19-14-16(11-12-22-19)20(25)23-13-3-2-4-17(23)8-5-15-6-9-18(24)10-7-15/h6-7,9-12,14,17,24H,2-5,8,13H2,1H3,(H,21,22)
• InChIKey: NBNBQUDZZVATIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[2-(methylamino)isonicotinoyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.097028
• LogD (pH = 7.4): 3.1804643
• Log P: 3.1850724
• Molar Refractivity: 101.0419 cm^3
• Polarizability: 37.602264 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.35
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5