N-(3-methylphenyl)-3-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 503029
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C22H30N4O2/c1-17-4-2-6-20(14-17)25-21(27)9-8-18-10-12-26(13-11-18)22(28)7-3-5-19-15-23-24-16-19/h2,4,6,14-16,18H,3,5,7-13H2,1H3,(H,23,24)(H,25,27)
• InChIKey: ZWIFISXGLWXYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0985851
• LogD (pH = 7.4): 3.098727
• Log P: 3.0987291
• Molar Refractivity: 112.7471 cm^3
• Polarizability: 42.268955 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.32
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8