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

• ChemBase ID: 495408
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(C1CN(Cc2cocc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccoc1)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C20H22N4O2/c25-20(17-2-1-10-24(13-17)12-15-8-11-26-14-15)22-18-5-3-16(4-6-18)19-7-9-21-23-19/h3-9,11,14,17H,1-2,10,12-13H2,(H,21,23)(H,22,25)
• InChIKey: MLEZHUHBKFFXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24307126
• LogD (pH = 7.4): 1.5162523
• Log P: 2.5896187
• Molar Refractivity: 102.3204 cm^3
• Polarizability: 39.4185 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -3.68
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5