N-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}acetamide

• ChemBase ID: 507356
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CCNC(=O)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CC(=O)NCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O5/c1-11(20)18-6-4-17(22)19-7-5-13(14(21)9-19)12-2-3-15-16(8-12)24-10-23-15/h2-3,8,13-14,21H,4-7,9-10H2,1H3,(H,18,20)/t13-,14+/m0/s1
• InChIKey: ZITGYTUPMLAFBB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}acetamide
• Synonyms: N-{3-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.553734
• LogD (pH = 7.4): -0.55373394
• Log P: -0.5537339
• Molar Refractivity: 85.5992 cm^3
• Polarizability: 33.583996 Å^3
• Polar Surface Area: 88.1 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: -0.2
• LOG S: -2.78
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4