1-[(2E)-4-methylpent-2-en-1-yl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 844567
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(C1CN(C/C=C/C(C)C)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CC(/C=C/CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)5-3-13-25-14-4-6-18(15-25)21(26)23-19-9-7-17(8-10-19)20-11-12-22-24-20/h3,5,7-12,16,18H,4,6,13-15H2,1-2H3,(H,22,24)(H,23,26)/b5-3+
• InChIKey: LVOIIZVBEHRDRG-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-4-methylpent-2-en-1-yl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-4-methylpent-2-en-1-yl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2E)-4-methyl-2-penten-1-yl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1033125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43632486
• LogD (pH = 7.4): 2.0805106
• Log P: 3.5743725
• Molar Refractivity: 109.1802 cm^3
• Polarizability: 41.968925 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.66
• LOG S: -5.03
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5