10-methoxy-5-(piperidin-3-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 558869
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(Cc2c(OCCC1)c(OC)ccc2)C1CNCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCCNC1
• InChI: InChI=1S/C16H24N2O2/c1-19-15-7-2-5-13-12-18(9-4-10-20-16(13)15)14-6-3-8-17-11-14/h2,5,7,14,17H,3-4,6,8-12H2,1H3
• InChIKey: TWIKOHHIIDAGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(piperidin-3-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(piperidin-3-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-piperidin-3-yl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2838733
• LogD (pH = 7.4): -0.8646089
• Log P: 1.5888959
• Molar Refractivity: 80.3591 cm^3
• Polarizability: 31.691574 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.27
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2