{1-[(4-{[4-(dimethylamino)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 411886
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: c12CN(Cc3ccc(N(C)C)cc3)CCOc1ccc(c2)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)24-8-5-20(6-9-24)15-28-12-13-30-25-10-7-21(14-23(25)18-28)16-27-11-3-4-22(17-27)19-29/h5-10,14,22,29H,3-4,11-13,15-19H2,1-2H3
• InChIKey: QISSKLUXUGCECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-{[4-(dimethylamino)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(4-{[4-(dimethylamino)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidin-3-yl}methanol
• Synonyms: [1-({4-[4-(dimethylamino)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6217632
• LogD (pH = 7.4): 1.6770623
• Log P: 3.179577
• Molar Refractivity: 125.1223 cm^3
• Polarizability: 47.90362 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.42
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5