3-{1-[2-(morpholin-4-yl)benzoyl]piperidin-4-yl}phenol

• ChemBase ID: 617357
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H26N2O3/c25-19-5-3-4-18(16-19)17-8-10-24(11-9-17)22(26)20-6-1-2-7-21(20)23-12-14-27-15-13-23/h1-7,16-17,25H,8-15H2
• InChIKey: OOKBKCPAGCNULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(morpholin-4-yl)benzoyl]piperidin-4-yl}phenol
• IUPAC Traditional name: 3-{1-[2-(morpholin-4-yl)benzoyl]piperidin-4-yl}phenol
• Synonyms: 3-[1-(2-morpholin-4-ylbenzoyl)piperidin-4-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1283572
• LogD (pH = 7.4): 3.1246154
• Log P: 3.1284056
• Molar Refractivity: 107.1994 cm^3
• Polarizability: 40.30445 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.57
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3