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

• ChemBase ID: 647565
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: c12CN(CC3CC=CCC3)CCOc1ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CC1CCC=CC1
• InChI: InChI=1S/C23H35N3O2/c27-14-12-24-8-10-25(11-9-24)18-21-6-7-23-22(16-21)19-26(13-15-28-23)17-20-4-2-1-3-5-20/h1-2,6-7,16,20,27H,3-5,8-15,17-19H2
• InChIKey: FBRCVZGLSUESFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1688032
• LogD (pH = 7.4): 0.22488289
• Log P: 2.4362223
• Molar Refractivity: 116.8416 cm^3
• Polarizability: 45.09014 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: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -1.15
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6