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

• ChemBase ID: 552520
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(CC1)O)C(COc1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(COc1ccccc1)C
• InChI: InChI=1S/C24H32N2O3/c1-19(18-29-23-5-3-2-4-6-23)26-13-14-28-24-8-7-20(15-21(24)17-26)16-25-11-9-22(27)10-12-25/h2-8,15,19,22,27H,9-14,16-18H2,1H3
• InChIKey: RQARAWSOBRPRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.661945
• LogD (pH = 7.4): 1.6835388
• Log P: 2.9055274
• Molar Refractivity: 116.3329 cm^3
• Polarizability: 45.591507 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -2.65
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6