4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(2-fluorophenyl)piperidin-4-ol

• ChemBase ID: 586745
• Molecular Formular: C28H29FN2O4
• Molecular Mass: 476.5392632
• Monoisotopic Mass: 476.21113564
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29FN2O4/c29-23-3-1-2-4-24(23)31-11-9-28(32,10-12-31)22-6-8-25-21(16-22)18-30(13-14-33-25)17-20-5-7-26-27(15-20)35-19-34-26/h1-8,15-16,32H,9-14,17-19H2
• InChIKey: GWLQYOFSIARSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(2-fluorophenyl)piperidin-4-ol
• IUPAC Traditional name: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(2-fluorophenyl)piperidin-4-ol
• Synonyms: 4-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(2-fluorophenyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8404474
• LogD (pH = 7.4): 4.0547585
• Log P: 4.1502004
• Molar Refractivity: 132.3459 cm^3
• Polarizability: 50.704765 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.74
• LOG S: -5.87
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4