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

• ChemBase ID: 401048
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: c12CN(Cc3cc(Oc4ccccc4)ccc3)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H32N2O3/c31-25-11-13-29(14-12-25)19-23-9-10-28-24(17-23)21-30(15-16-32-28)20-22-5-4-8-27(18-22)33-26-6-2-1-3-7-26/h1-10,17-18,25,31H,11-16,19-21H2
• InChIKey: QSKHXZWOVHGSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07902467
• LogD (pH = 7.4): 3.1062944
• Log P: 4.069663
• Molar Refractivity: 132.2153 cm^3
• Polarizability: 51.572918 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: 4.77
• LOG S: -3.8
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6