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

• ChemBase ID: 463875
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(CCCn3nccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cccn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H28N6O/c1-18-23-11-16-28(18)21-8-6-20(7-9-21)25-22(29)19-5-2-12-26(17-19)13-4-15-27-14-3-10-24-27/h3,6-11,14,16,19H,2,4-5,12-13,15,17H2,1H3,(H,25,29)
• InChIKey: NSYYPNUMYLXUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3053608
• LogD (pH = 7.4): -0.20257798
• Log P: 2.0292594
• Molar Refractivity: 136.7402 cm^3
• Polarizability: 44.06868 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.97
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7