4-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperidin-4-ol

• ChemBase ID: 723794
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: O1c2c(CC(C1)Cc1ccc(C3(CCNCC3)O)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)C1(O)CCNCC1
• InChI: InChI=1S/C22H27NO3/c1-25-20-4-2-3-18-14-17(15-26-21(18)20)13-16-5-7-19(8-6-16)22(24)9-11-23-12-10-22/h2-8,17,23-24H,9-15H2,1H3
• InChIKey: RKXGSIGJDAEGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperidin-4-ol
• IUPAC Traditional name: 4-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperidin-4-ol
• Synonyms: 4-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27137393
• LogD (pH = 7.4): 0.8980621
• Log P: 2.885883
• Molar Refractivity: 102.9245 cm^3
• Polarizability: 40.224472 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -3.82
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4