N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 500790
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2ccccc2)cc1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c30-25(22-10-11-22)27-24-12-15-26-29(24)23-13-16-28(17-14-23)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-9,12,15,22-23H,10-11,13-14,16-18H2,(H,27,30)
• InChIKey: XQBCOZXTEHGGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(4-phenylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• Synonyms: N-{1-[1-(4-biphenylylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8190003
• LogD (pH = 7.4): 2.494347
• Log P: 3.906408
• Molar Refractivity: 131.6768 cm^3
• Polarizability: 47.322514 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -6.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6