4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-oxobutanamide

• ChemBase ID: 654649
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)CCC(=O)N)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: NC(=O)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O5/c17-15(20)3-4-16(21)18-6-5-11(12(19)8-18)10-1-2-13-14(7-10)23-9-22-13/h1-2,7,11-12,19H,3-6,8-9H2,(H2,17,20)/t11-,12+/m0/s1
• InChIKey: GCNBMMIEZWXGFT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-oxobutanamide
• Synonyms: 4-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66754335
• LogD (pH = 7.4): -0.6675433
• Log P: -0.6675433
• Molar Refractivity: 80.8118 cm^3
• Polarizability: 31.754784 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.51
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 4