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

• ChemBase ID: 712321
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(n(ncc1)C1CCN(CC1)CCO)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c23-10-9-21-7-4-14(5-8-21)22-17(3-6-19-22)20-18(24)13-1-2-15-16(11-13)26-12-25-15/h1-3,6,11,14,23H,4-5,7-10,12H2,(H,20,24)
• InChIKey: PCBTZRCQESRHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.110925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3768399
• LogD (pH = 7.4): -0.6357489
• Log P: 0.5422193
• Molar Refractivity: 107.2585 cm^3
• Polarizability: 36.48668 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.98
• LOG S: -2.65
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5