1-(oxolane-2-carbonyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase ID: 429773
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(nccc1)c1cc(CNC2CCN(C(=O)C3OCCC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1cccc(c1)n1cccn1)C1CCCO1
• InChI: InChI=1S/C20H26N4O2/c25-20(19-6-2-13-26-19)23-11-7-17(8-12-23)21-15-16-4-1-5-18(14-16)24-10-3-9-22-24/h1,3-5,9-10,14,17,19,21H,2,6-8,11-13,15H2
• InChIKey: SAFFONNGBWUAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8996394
• LogD (pH = 7.4): -1.1339368
• Log P: 1.3147458
• Molar Refractivity: 101.1297 cm^3
• Polarizability: 39.627827 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.75
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5