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

• ChemBase ID: 456563
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)COC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O5/c1-29-14-19-4-3-18(32-19)13-26-10-7-17(8-11-26)27-22(6-9-24-27)25-23(28)16-2-5-20-21(12-16)31-15-30-20/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3,(H,25,28)
• InChIKey: ILBXMMXWCPLLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112349
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62511355
• LogD (pH = 7.4): 1.1354418
• Log P: 1.8128189
• Molar Refractivity: 129.4143 cm^3
• Polarizability: 44.85278 Å^3
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.61
• LOG S: -4.18
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 6