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

• ChemBase ID: 615526
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: c1(n(ncc1)C1CCN(Cc2oc3c(c2)cccc3)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H24N4O4/c30-25(18-5-6-22-23(14-18)32-16-31-22)27-24-7-10-26-29(24)19-8-11-28(12-9-19)15-20-13-17-3-1-2-4-21(17)33-20/h1-7,10,13-14,19H,8-9,11-12,15-16H2,(H,27,30)
• InChIKey: QQNLBYJAZBZLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.072389744
• LogD (pH = 7.4): 1.8006153
• Log P: 3.035919
• Molar Refractivity: 134.2974 cm^3
• Polarizability: 47.943237 Å^3
• Polar Surface Area: 81.76 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: 3.22
• LOG S: -5.14
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5