N-{[(3S,4S)-1-[3-(furan-2-yl)benzoyl]-3-hydroxypiperidin-4-yl]methyl}propanamide

• ChemBase ID: 356950
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)C[C@H]([C@H](CNC(=O)CC)CC1)O
• Canonical SMILES: CCC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H24N2O4/c1-2-19(24)21-12-16-8-9-22(13-17(16)23)20(25)15-6-3-5-14(11-15)18-7-4-10-26-18/h3-7,10-11,16-17,23H,2,8-9,12-13H2,1H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: PNUMJWKVYHZWKJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-[3-(furan-2-yl)benzoyl]-3-hydroxypiperidin-4-yl]methyl}propanamide
• IUPAC Traditional name: N-{[(3S,4S)-1-[3-(furan-2-yl)benzoyl]-3-hydroxypiperidin-4-yl]methyl}propanamide
• Synonyms: N-({(3S*,4S*)-1-[3-(2-furyl)benzoyl]-3-hydroxypiperidin-4-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1365242
• LogD (pH = 7.4): 1.1365243
• Log P: 1.1365243
• Molar Refractivity: 97.9901 cm^3
• Polarizability: 38.648907 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.33
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5