N-[3-(1H-indol-2-yl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 740067
• Molecular Formular: C25H27N5O
• Molecular Mass: 413.51478
• Monoisotopic Mass: 413.22156051
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(Cc3n(ccn3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccn1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O/c1-29-14-11-26-24(29)17-30-12-9-18(10-13-30)25(31)27-21-7-4-6-19(15-21)23-16-20-5-2-3-8-22(20)28-23/h2-8,11,14-16,18,28H,9-10,12-13,17H2,1H3,(H,27,31)
• InChIKey: AYINVOALNQAVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6824147
• LogD (pH = 7.4): 3.059581
• Log P: 3.266416
• Molar Refractivity: 124.5386 cm^3
• Polarizability: 49.605732 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -6.02
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5