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

• ChemBase ID: 747124
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c1(n(ncc1)C1CCN(CC1)C/C=C/c1ccccc1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H26N4O3/c30-25(20-8-9-22-23(17-20)32-18-31-22)27-24-10-13-26-29(24)21-11-15-28(16-12-21)14-4-7-19-5-2-1-3-6-19/h1-10,13,17,21H,11-12,14-16,18H2,(H,27,30)/b7-4+
• InChIKey: QIZQKLXAAABKMA-QPJJXVBHSA-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89454633
• LogD (pH = 7.4): 2.6682885
• Log P: 3.56671
• Molar Refractivity: 135.8974 cm^3
• Polarizability: 47.084866 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -5.4
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6