(3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 723842
• Molecular Formular: C24H30FN3O3
• Molecular Mass: 427.5117032
• Monoisotopic Mass: 427.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCOC)CN(C1)Cc1ccccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O3/c1-31-13-5-12-26-23(29)19-14-20(24(30)27-22-10-8-21(25)9-11-22)17-28(16-19)15-18-6-3-2-4-7-18/h2-4,6-11,19-20H,5,12-17H2,1H3,(H,26,29)(H,27,30)/t19-,20+/m0/s1
• InChIKey: IACOZPUSKNJIAD-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-1-benzyl-N-(4-fluorophenyl)-N'-(3-methoxypropyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73395705
• LogD (pH = 7.4): 0.79156584
• Log P: 2.5290341
• Molar Refractivity: 120.036 cm^3
• Polarizability: 45.575867 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.29
• LOG S: -3.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8