N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase ID: 350935
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCCC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H34N4O2/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/h1,3-4,8-9,14,17,21-22H,2,5-7,10-13,15-16,18-19H2,(H,27,30)
• InChIKey: PBQVZTNUEJIHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide
• IUPAC Traditional name: N-[2-(1-cyclohexanecarbonylpiperidin-4-yl)pyrazol-3-yl]-4-phenylbutanamide
• Synonyms: N-{1-[1-(cyclohexylcarbonyl)-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): 3.818711
• LogD (pH = 7.4): 3.818786
• Log P: 3.818787
• Molar Refractivity: 133.9261 cm^3
• Polarizability: 47.144085 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: 2.85
• LOG S: -6.94
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7