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

• ChemBase ID: 592293
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H26N4O4/c26-21(15-1-2-18-19(13-15)29-14-28-18)23-20-3-8-22-25(20)17-4-9-24(10-5-17)16-6-11-27-12-7-16/h1-3,8,13,16-17H,4-7,9-12,14H2,(H,23,26)
• InChIKey: KCLOAMBTDRCPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112461
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1962392
• LogD (pH = 7.4): -0.9254
• Log P: 1.1935074
• Molar Refractivity: 119.4417 cm^3
• Polarizability: 41.340694 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.24
• LOG S: -3.48
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4