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

• ChemBase ID: 332004
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: c12CN(Cc3cc(c(cc3)C)C)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H32N2O2/c1-18-3-4-20(13-19(18)2)16-26-11-12-28-24-6-5-21(14-22(24)17-26)15-25-9-7-23(27)8-10-25/h3-6,13-14,23,27H,7-12,15-17H2,1-2H3
• InChIKey: WNVGFRMXTQMMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(3,4-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({4-[(3,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• Synonyms: 1-{[4-(3,4-dimethylbenzyl)-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): -0.90659493
• LogD (pH = 7.4): 2.4141338
• Log P: 3.5962186
• Molar Refractivity: 116.0569 cm^3
• Polarizability: 44.77386 Å^3
• Polar Surface Area: 35.94 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: 3.62
• LOG S: -3.31
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4