(3E)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]hex-3-en-1-one

• ChemBase ID: 579157
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1(C(=O)C/C=C/CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CC/C=C/CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO4/c1-2-3-4-5-18(21)19-9-8-14(15(20)11-19)13-6-7-16-17(10-13)23-12-22-16/h3-4,6-7,10,14-15,20H,2,5,8-9,11-12H2,1H3/b4-3+/t14-,15+/m0/s1
• InChIKey: SQMQFEXDDCGXED-NMONBKHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]hex-3-en-1-one
• IUPAC Traditional name: (3E)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]hex-3-en-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3E)-hex-3-enoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9868566
• LogD (pH = 7.4): 1.9868567
• Log P: 1.9868568
• Molar Refractivity: 87.6428 cm^3
• Polarizability: 33.913208 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.27
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4