N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 820975
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O3S/c1-32-20-4-2-3-17(13-20)15-27-11-8-19(9-12-27)28-23(7-10-25-28)26-24(29)18-5-6-21-22(14-18)31-16-30-21/h2-7,10,13-14,19H,8-9,11-12,15-16H2,1H3,(H,26,29)
• InChIKey: LOLQPTHLCGFRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[3-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87250924
• LogD (pH = 7.4): 2.644614
• Log P: 3.5850115
• Molar Refractivity: 138.3377 cm^3
• Polarizability: 48.45317 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: 3.22
• LOG S: -5.19
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5