4-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)piperidin-4-ol

• ChemBase ID: 685154
• Molecular Formular: C27H33FN4O2
• Molecular Mass: 464.5749232
• Monoisotopic Mass: 464.25875454
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2cc(C3(CCN(c4c(F)cccc4)CC3)O)ccc2OCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1(O)CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O2/c1-3-32-19-22(20(2)29-32)18-30-14-15-34-26-9-8-23(16-21(26)17-30)27(33)10-12-31(13-11-27)25-7-5-4-6-24(25)28/h4-9,16,19,33H,3,10-15,17-18H2,1-2H3
• InChIKey: ATLKBNOYOMIOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)piperidin-4-ol
• IUPAC Traditional name: 4-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)piperidin-4-ol
• Synonyms: 4-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(2-fluorophenyl)-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -6.72
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.0417643
• LogD (pH = 7.4): 3.3268116
• Log P: 3.4430048
• Molar Refractivity: 144.8225 cm^3
• Polarizability: 50.407646 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.986024
• H Acceptors: 5