4-phenyl-N-({1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 357524
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C25H28N4O2/c30-24(13-8-19-16-27-28-17-19)29-14-4-5-20(18-29)15-26-25(31)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-12,16-17,20H,4-5,8,13-15,18H2,(H,26,31)(H,27,28)
• InChIKey: NXTSJVWKMRPRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-({1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-phenyl-N-({1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0335948
• LogD (pH = 7.4): 3.033736
• Log P: 3.033738
• Molar Refractivity: 122.6211 cm^3
• Polarizability: 47.571396 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -5.82
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7