4-phenyl-N-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase ID: 658080
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccccc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C/C=C/c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C27H32N4O/c32-27(15-7-13-23-9-3-1-4-10-23)29-26-16-19-28-31(26)25-17-21-30(22-18-25)20-8-14-24-11-5-2-6-12-24/h1-6,8-12,14,16,19,25H,7,13,15,17-18,20-22H2,(H,29,32)/b14-8+
• InChIKey: YUPRMNJIXMRKIW-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC Traditional name: 4-phenyl-N-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)butanamide
• Synonyms: 4-phenyl-N-(1-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.13968
• LogD (pH = 7.4): 3.913401
• Log P: 4.8127794
• Molar Refractivity: 143.3839 cm^3
• Polarizability: 50.20788 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -7.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9