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

• ChemBase ID: 373024
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1OCCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H26N4O4/c26-21(15-3-4-18-19(12-15)29-14-28-18)23-20-5-8-22-25(20)16-6-9-24(10-7-16)13-17-2-1-11-27-17/h3-5,8,12,16-17H,1-2,6-7,9-11,13-14H2,(H,23,26)
• InChIKey: WTTZADUHOSPUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4225582
• LogD (pH = 7.4): 0.26026005
• Log P: 1.6509103
• Molar Refractivity: 119.2209 cm^3
• Polarizability: 41.340694 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -3.17
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5