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

• ChemBase ID: 377802
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: c12c(OCCN(C1)CCC(C)C)ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: CC(CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)O)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)5-8-22-11-12-24-20-4-3-17(13-18(20)15-22)14-21-9-6-19(23)7-10-21/h3-4,13,16,19,23H,5-12,14-15H2,1-2H3
• InChIKey: CTHKRVUZPWKKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[4-(3-methylbutyl)-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): -2.7193282
• LogD (pH = 7.4): 0.6951145
• Log P: 2.4558208
• Molar Refractivity: 99.7841 cm^3
• Polarizability: 39.00444 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -2.19
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4