3-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}phenol

• ChemBase ID: 577550
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H26N2O2/c28-23-8-4-7-21(17-23)24-12-11-22(18-26-24)25(29)27-15-13-20(14-16-27)10-9-19-5-2-1-3-6-19/h1-8,11-12,17-18,20,28H,9-10,13-16H2
• InChIKey: BXCITALWDMRBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}phenol
• IUPAC Traditional name: 3-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}phenol
• Synonyms: 3-(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.616788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9422812
• LogD (pH = 7.4): 4.940777
• Log P: 4.943403
• Molar Refractivity: 115.5056 cm^3
• Polarizability: 45.545036 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -4.62
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5