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

• ChemBase ID: 845413
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N([C@H]1[C@H](O)CNCC1)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN2O2/c16-12-6-4-11(5-7-12)2-1-3-15(20)18-13-8-9-17-10-14(13)19/h4-7,13-14,17,19H,1-3,8-10H2,(H,18,20)/t13-,14-/m1/s1
• InChIKey: DZUUCTBIZDITJC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141234
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.68288
• LogD (pH = 7.4): -0.5134285
• Log P: 1.4743731
• Molar Refractivity: 79.3448 cm^3
• Polarizability: 31.398426 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.27
• LOG S: -2.45
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5