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

• ChemBase ID: 623558
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCCC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-24(13-7-10-20-8-3-1-4-9-20)27-23-14-17-26-29(23)22-15-18-28(19-16-22)25(31)21-11-5-2-6-12-21/h1,3-4,8-9,11,14,17,22H,2,5-7,10,12-13,15-16,18-19H2,(H,27,30)
• InChIKey: AMBMAAYYSFCZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.669098
• LogD (pH = 7.4): 3.6691735
• Log P: 3.6691747
• Molar Refractivity: 134.802 cm^3
• Polarizability: 46.90299 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -7.66
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7