(3S,4S)-1-(1-benzoxepine-4-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 602062
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H19NO4/c1-17(21)7-8-18(11-15(17)19)16(20)13-6-9-22-14-5-3-2-4-12(14)10-13/h2-6,9-10,15,19,21H,7-8,11H2,1H3/t15-,17-/m0/s1
• InChIKey: ADWUCHKUJVBANF-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-benzoxepine-4-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(1-benzoxepine-4-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(1-benzoxepin-4-ylcarbonyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46116143
• LogD (pH = 7.4): 0.46116236
• Log P: 0.46116275
• Molar Refractivity: 83.3169 cm^3
• Polarizability: 31.848196 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -1.89
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 1