N-cyclopropyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 836249
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C24H31N5O2/c30-23(25-19-8-9-19)18-7-4-12-29(16-18)20-10-13-28(14-11-20)24(31)22-15-21(26-27-22)17-5-2-1-3-6-17/h1-3,5-6,15,18-20H,4,7-14,16H2,(H,25,30)(H,26,27)
• InChIKey: JWOOQOYSOCVGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.046315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7000161
• LogD (pH = 7.4): -0.3682384
• Log P: 0.9198252
• Molar Refractivity: 120.868 cm^3
• Polarizability: 47.25571 Å^3
• Polar Surface Area: 81.33 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: 0.47
• LOG S: -2.67
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5