N-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 469047
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCCCC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H36N4O/c30-25(13-7-12-21-8-3-1-4-9-21)27-24-14-17-26-29(24)23-15-18-28(19-16-23)20-22-10-5-2-6-11-22/h1,3-4,8-9,14,17,22-23H,2,5-7,10-13,15-16,18-20H2,(H,27,30)
• InChIKey: VZDDCOGNULLJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1372935
• LogD (pH = 7.4): 2.0852208
• Log P: 4.592674
• Molar Refractivity: 134.1977 cm^3
• Polarizability: 47.394424 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -6.73
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8