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

• ChemBase ID: 659248
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCN)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: NCCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O4/c21-8-1-2-19(26)24-10-6-15(7-11-24)25-18(5-9-22-25)23-20(27)14-3-4-16-17(12-14)29-13-28-16/h3-5,9,12,15H,1-2,6-8,10-11,13,21H2,(H,23,27)
• InChIKey: OIEIAMVZLGIBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.68

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.112673
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9575663
• LogD (pH = 7.4): -2.3973713
• Log P: 0.06075972
• Molar Refractivity: 118.0515 cm^3
• Polarizability: 40.84057 Å^3
• Polar Surface Area: 111.71 Å^2