3-{1-[4-(piperidin-3-yl)benzoyl]piperidin-4-yl}phenol

• ChemBase ID: 764815
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H28N2O2/c26-22-5-1-3-20(15-22)18-10-13-25(14-11-18)23(27)19-8-6-17(7-9-19)21-4-2-12-24-16-21/h1,3,5-9,15,18,21,24,26H,2,4,10-14,16H2
• InChIKey: ROZGIKIBSRBVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(piperidin-3-yl)benzoyl]piperidin-4-yl}phenol
• IUPAC Traditional name: 3-{1-[4-(piperidin-3-yl)benzoyl]piperidin-4-yl}phenol
• Synonyms: 3-[1-(4-piperidin-3-ylbenzoyl)piperidin-4-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.344231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20879732
• LogD (pH = 7.4): 0.9868844
• Log P: 2.5676665
• Molar Refractivity: 109.0403 cm^3
• Polarizability: 41.770145 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.48
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3