1-(furan-2-ylmethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 582132
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nccc1)c1cc(CNC(=O)C2CN(Cc3occc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H24N4O2/c26-21(18-6-2-10-24(15-18)16-20-8-3-12-27-20)22-14-17-5-1-7-19(13-17)25-11-4-9-23-25/h1,3-5,7-9,11-13,18H,2,6,10,14-16H2,(H,22,26)
• InChIKey: XMNGIUAPDRCMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52481985
• LogD (pH = 7.4): 1.2058761
• Log P: 2.4309325
• Molar Refractivity: 104.9127 cm^3
• Polarizability: 40.595913 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.5
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6