1-(oxan-4-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 744561
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H26N4O2/c25-20(16-2-1-11-24(14-16)18-8-12-26-13-9-18)22-17-5-3-15(4-6-17)19-7-10-21-23-19/h3-7,10,16,18H,1-2,8-9,11-14H2,(H,21,23)(H,22,25)
• InChIKey: OQSBVBNENOAZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.105416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7576096
• LogD (pH = 7.4): -0.7260873
• Log P: 1.686086
• Molar Refractivity: 103.6699 cm^3
• Polarizability: 40.29402 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.82
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4