1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 533656
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O3/c1-18(2)14-21(9-8-19(18,3)23)17(22)13-20-10-11-24-16-7-5-4-6-15(16)12-20/h4-7,23H,8-14H2,1-3H3/t19-/m0/s1
• InChIKey: SWCVPBDUICBRKA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
• Synonyms: (4S)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26495165
• LogD (pH = 7.4): 1.2263572
• Log P: 1.2741506
• Molar Refractivity: 93.9169 cm^3
• Polarizability: 36.837887 Å^3
• Polar Surface Area: 53.01 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: 2.61
• LOG S: -3.85
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2