3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 382231
• Molecular Formular: C27H33ClF3N3O2
• Molecular Mass: 524.0180296
• Monoisotopic Mass: 523.22133965
• SMILES: C(c1ccc(CNC(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1)C(F)(F)F)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H33ClF3N3O2/c28-24-8-3-21(4-9-24)18-33-12-11-25(34-13-15-36-16-14-34)22(19-33)5-10-26(35)32-17-20-1-6-23(7-2-20)27(29,30)31/h1-4,6-9,22,25H,5,10-19H2,(H,32,35)/t22-,25+/m0/s1
• InChIKey: QFJHRWOJDMRTFJ-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[4-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9406124
• LogD (pH = 7.4): 3.2715557
• Log P: 4.394267
• Molar Refractivity: 136.5201 cm^3
• Polarizability: 52.05181 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -4.81
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8