N-[3-(1H-pyrazol-1-yl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 513346
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(CCCn3nccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cccn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c28-21(24-19-7-1-8-20(16-19)27-15-4-10-23-27)18-6-2-11-25(17-18)12-5-14-26-13-3-9-22-26/h1,3-4,7-10,13,15-16,18H,2,5-6,11-12,14,17H2,(H,24,28)
• InChIKey: LLYAJYOMNAKFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1503342
• LogD (pH = 7.4): 0.15297769
• Log P: 2.2288487
• Molar Refractivity: 122.7128 cm^3
• Polarizability: 42.296936 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: 2.87
• LOG S: -4.75
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7