(3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase ID: 694241
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C25H31N5O2/c1-19-7-8-24(13-28-19)32-17-21-11-22(25(31)27-10-9-23-12-26-18-29-23)16-30(15-21)14-20-5-3-2-4-6-20/h2-8,12-13,18,21-22H,9-11,14-17H2,1H3,(H,26,29)(H,27,31)/t21-,22+/m0/s1
• InChIKey: QGTGIWUTJBFBRH-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.423442
• LogD (pH = 7.4): 0.058322657
• Log P: 1.7025821
• Molar Refractivity: 124.2881 cm^3
• Polarizability: 48.29433 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -4.2
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9