N-(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 413765
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)c2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C24H26N4O4/c1-30-20-13-17(14-21-23(20)32-16-31-21)15-27-11-8-19(9-12-27)28-22(7-10-25-28)26-24(29)18-5-3-2-4-6-18/h2-7,10,13-14,19H,8-9,11-12,15-16H2,1H3,(H,26,29)
• InChIKey: MOOXFNGUCPUBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: N-(1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.56044817
• LogD (pH = 7.4): 2.2817738
• Log P: 2.799123
• Molar Refractivity: 132.042 cm^3
• Polarizability: 46.096977 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.58
• LOG S: -4.37
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5