(3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase ID: 459939
• Molecular Formular: C25H34FN3O2
• Molecular Mass: 427.5547632
• Monoisotopic Mass: 427.26350556
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C25H34FN3O2/c1-28(2)13-7-12-27-25(30)22-14-21(19-31-24-11-6-10-23(26)15-24)17-29(18-22)16-20-8-4-3-5-9-20/h3-6,8-11,15,21-22H,7,12-14,16-19H2,1-2H3,(H,27,30)/t21-,22+/m0/s1
• InChIKey: PJXKPLAAEMJFNR-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4439044
• LogD (pH = 7.4): -0.4238424
• Log P: 3.085703
• Molar Refractivity: 123.2098 cm^3
• Polarizability: 47.71972 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -3.35
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9