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

• ChemBase ID: 782783
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccccc1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(21-11-5-2-6-12-21)26-23-13-16-25-28(23)22-14-18-27(19-15-22)17-7-10-20-8-3-1-4-9-20/h1-13,16,22H,14-15,17-19H2,(H,26,29)/b10-7+
• InChIKey: CRDZHSJVIGWTMX-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2713093
• LogD (pH = 7.4): 3.0450518
• Log P: 3.9434767
• Molar Refractivity: 130.1305 cm^3
• Polarizability: 44.64644 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -5.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6