2-(4-{[4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 524613
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12CN(Cc3cnccc3)CCOc1ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O2/c27-12-10-24-6-8-25(9-7-24)16-19-3-4-22-21(14-19)18-26(11-13-28-22)17-20-2-1-5-23-15-20/h1-5,14-15,27H,6-13,16-18H2
• InChIKey: REVFHZDYWVGCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-(4-{[4-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8493416
• LogD (pH = 7.4): 0.2824891
• Log P: 1.1906614
• Molar Refractivity: 112.4357 cm^3
• Polarizability: 43.69427 Å^3
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -0.16
• Polar Surface Area: 52.07 Å^2
• Rotatable Bonds: 6