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

• ChemBase ID: 360978
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H30N4O2/c1-20(18-21-8-4-3-5-9-21)19-29-16-13-22(14-17-29)30-25(12-15-27-30)28-26(31)23-10-6-7-11-24(23)32-2/h3-12,15,18,22H,13-14,16-17,19H2,1-2H3,(H,28,31)/b20-18+
• InChIKey: RLMCIPORMANWOY-CZIZESTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1104722
• LogD (pH = 7.4): 2.851661
• Log P: 4.0291667
• Molar Refractivity: 140.8757 cm^3
• Polarizability: 48.993946 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -6.0
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6