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

• ChemBase ID: 705890
• Molecular Formular: C20H24N4O4S
• Molecular Mass: 416.49396
• Monoisotopic Mass: 416.15182627
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4S/c1-29-11-7-19(25)23-9-5-15(6-10-23)24-18(4-8-21-24)22-20(26)14-2-3-16-17(12-14)28-13-27-16/h2-4,8,12,15H,5-7,9-11,13H2,1H3,(H,22,26)
• InChIKey: DOFCEGCXQAIJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5172884
• LogD (pH = 7.4): 1.5173572
• Log P: 1.5173589
• Molar Refractivity: 122.3186 cm^3
• Polarizability: 42.376358 Å^3
• Polar Surface Area: 85.69 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: 0.76
• LOG S: -4.62
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5