4-(benzyloxy)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]butanamide

• ChemBase ID: 754877
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N([C@H]1[C@H](O)CNCC1)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCCOCc1ccccc1
• InChI: InChI=1S/C16H24N2O3/c19-15-11-17-9-8-14(15)18-16(20)7-4-10-21-12-13-5-2-1-3-6-13/h1-3,5-6,14-15,17,19H,4,7-12H2,(H,18,20)/t14-,15-/m1/s1
• InChIKey: PGJMGWRMUKHOBW-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]butanamide
• IUPAC Traditional name: 4-(benzyloxy)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]butanamide
• Synonyms: 4-(benzyloxy)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206994
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.934377
• LogD (pH = 7.4): -1.7649282
• Log P: 0.22287676
• Molar Refractivity: 81.1365 cm^3
• Polarizability: 32.0586 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -2.92
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7