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

• ChemBase ID: 483873
• Molecular Formular: C23H23N5O4
• Molecular Mass: 433.45982
• Monoisotopic Mass: 433.17500424
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N5O4/c29-22(28-10-4-2-6-19(28)18-5-1-3-9-24-18)14-27-13-17(12-25-27)26-23(30)16-7-8-20-21(11-16)32-15-31-20/h1,3,5,7-9,11-13,19H,2,4,6,10,14-15H2,(H,26,30)
• InChIKey: JYFRPOYAJZOMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8709223
• LogD (pH = 7.4): 1.8850286
• Log P: 1.885212
• Molar Refractivity: 127.7828 cm^3
• Polarizability: 44.313595 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -4.79
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 5