3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

• ChemBase ID: 415972
• Molecular Formular: C27H35ClFN3O2
• Molecular Mass: 488.0371032
• Monoisotopic Mass: 487.24018328
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)NCCc1ccc(cc1)F
• InChI: InChI=1S/C27H35ClFN3O2/c28-24-6-1-22(2-7-24)19-31-14-12-26(32-15-17-34-18-16-32)23(20-31)5-10-27(33)30-13-11-21-3-8-25(29)9-4-21/h1-4,6-9,23,26H,5,10-20H2,(H,30,33)/t23-,26+/m0/s1
• InChIKey: SMHCLMXWELLUDI-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• Synonyms: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(4-fluorophenyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49412698
• LogD (pH = 7.4): 2.8250704
• Log P: 3.9477818
• Molar Refractivity: 135.5178 cm^3
• Polarizability: 52.555378 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -4.2
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9