N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 549270
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3c(ncc3)C)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H25N5O2/c1-17-24-12-13-28(17)21-8-5-18(6-9-21)14-26-23(30)19-7-10-22(29)27(15-19)16-20-4-2-3-11-25-20/h2-6,8-9,11-13,19H,7,10,14-16H2,1H3,(H,26,30)
• InChIKey: GWVCRVBPQDLBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1131223
• LogD (pH = 7.4): 0.9485505
• Log P: 1.0829958
• Molar Refractivity: 123.4956 cm^3
• Polarizability: 44.28659 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -4.16
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6