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

• ChemBase ID: 578179
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-21(18-22-8-4-2-5-9-22)20-29-16-13-24(14-17-29)30-25(12-15-27-30)28-26(31)19-23-10-6-3-7-11-23/h2-12,15,18,24H,13-14,16-17,19-20H2,1H3,(H,28,31)/b21-18+
• InChIKey: XSZJFCDATHJGBC-DYTRJAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2475219
• LogD (pH = 7.4): 2.988509
• Log P: 4.167003
• Molar Refractivity: 138.4639 cm^3
• Polarizability: 48.360714 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -6.75
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7