N-(1-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 354049
• Molecular Formular: C23H22N4O5S
• Molecular Mass: 466.50958
• Monoisotopic Mass: 466.13109082
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22N4O5S/c28-21(26-7-1-3-16(11-26)22(29)20-4-2-8-33-20)13-27-12-17(10-24-27)25-23(30)15-5-6-18-19(9-15)32-14-31-18/h2,4-6,8-10,12,16H,1,3,7,11,13-14H2,(H,25,30)
• InChIKey: KJVZKOYAMTYVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(1-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{2-oxo-2-[3-(2-thienylcarbonyl)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1307385
• LogD (pH = 7.4): 2.130755
• Log P: 2.1307554
• Molar Refractivity: 132.8969 cm^3
• Polarizability: 45.842003 Å^3
• Polar Surface Area: 102.76 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: 2.38
• LOG S: -4.28
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6