N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase ID: 393684
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N2CC(c3ccccc3)CCC2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17(28)25-21-14-24-27(16-21)22-11-9-19(10-12-22)23(29)26-13-5-8-20(15-26)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16,20H,5,8,13,15H2,1H3,(H,25,28)
• InChIKey: XJEITZVBGWIPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC Traditional name: N-{1-[4-(3-phenylpiperidine-1-carbonyl)phenyl]pyrazol-4-yl}acetamide
• Synonyms: N-(1-{4-[(3-phenyl-1-piperidinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.886101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9439008
• LogD (pH = 7.4): 2.9438965
• Log P: 2.9439101
• Molar Refractivity: 114.8631 cm^3
• Polarizability: 43.191334 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -6.59
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4