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

• ChemBase ID: 514852
• Molecular Formular: C26H28FN3O2
• Molecular Mass: 433.5178232
• Monoisotopic Mass: 433.21655537
• SMILES: c12cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCCN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1ccncc1
• InChI: InChI=1S/C26H28FN3O2/c27-23-3-1-2-4-24(23)30-13-9-26(31,10-14-30)22-5-6-25-21(17-22)19-29(15-16-32-25)18-20-7-11-28-12-8-20/h1-8,11-12,17,31H,9-10,13-16,18-19H2
• InChIKey: ATGVKSZFORTMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8521116
• LogD (pH = 7.4): 3.179107
• Log P: 3.3092942
• Molar Refractivity: 124.4221 cm^3
• Polarizability: 47.333424 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -5.71
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4