3-hydroxy-1-(2-methoxyethyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)piperidin-2-one

• ChemBase ID: 714374
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1Cc2c(OCC1)cccc2)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O4/c1-23-11-10-20-8-4-7-18(22,17(20)21)14-19-9-12-24-16-6-3-2-5-15(16)13-19/h2-3,5-6,22H,4,7-14H2,1H3
• InChIKey: HBZPSOFZCLHKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• Synonyms: 3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9058338
• LogD (pH = 7.4): -0.13355136
• Log P: 0.66047335
• Molar Refractivity: 91.3819 cm^3
• Polarizability: 35.70313 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.59
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5