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

• ChemBase ID: 329795
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: c12c(OCCN(C1)CCC(C)C)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CCC(C)C
• InChI: InChI=1S/C21H35N3O2/c1-18(2)5-6-23-12-14-26-21-4-3-19(15-20(21)17-23)16-24-9-7-22(8-10-24)11-13-25/h3-4,15,18,25H,5-14,16-17H2,1-2H3
• InChIKey: CNAPYGFTJJUOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-(4-{[4-(3-methylbutyl)-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): -3.0956721
• LogD (pH = 7.4): 0.3947849
• Log P: 2.2947788
• Molar Refractivity: 108.4022 cm^3
• Polarizability: 42.373257 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -0.7
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6