4-{2-[1-(6-chloropyridine-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 865432
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1nc(Cl)ccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cccc(n1)Cl
• InChI: InChI=1S/C19H21ClN2O2/c20-18-6-3-5-17(21-18)19(24)22-13-2-1-4-15(22)10-7-14-8-11-16(23)12-9-14/h3,5-6,8-9,11-12,15,23H,1-2,4,7,10,13H2
• InChIKey: DQLSXZSKRMIUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(6-chloropyridine-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(6-chloropyridine-2-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(6-chloropyridin-2-yl)carbonyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.327866
• LogD (pH = 7.4): 4.3245363
• Log P: 4.327909
• Molar Refractivity: 96.0287 cm^3
• Polarizability: 36.56305 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -3.91
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4