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

• ChemBase ID: 507822
• Molecular Formular: C25H30ClF2N3O2
• Molecular Mass: 477.9744064
• Monoisotopic Mass: 477.19946134
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H30ClF2N3O2/c26-20-4-1-18(2-5-20)16-30-10-9-24(31-11-13-33-14-12-31)19(17-30)3-8-25(32)29-21-6-7-22(27)23(28)15-21/h1-2,4-7,15,19,24H,3,8-14,16-17H2,(H,29,32)/t19-,24+/m0/s1
• InChIKey: ASKXAZRFZMKJQQ-YADARESESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.9722064
• Log P: 4.094918
• Molar Refractivity: 127.925 cm^3
• Polarizability: 48.562843 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.883549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64126325

供应商提供(Chembridge)

• Log P: 4.18
• LOG S: -4.36
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1