1-(furan-2-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 564830
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c(c[nH]n1)CNC(=O)C1CN(Cc2occc2)CCC1)c1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-19(14-4-1-7-23(12-14)13-16-5-2-8-25-16)20-10-15-11-21-22-18(15)17-6-3-9-26-17/h2-3,5-6,8-9,11,14H,1,4,7,10,12-13H2,(H,20,24)(H,21,22)
• InChIKey: LIIPDAJRCQEZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8675995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4478154
• LogD (pH = 7.4): 1.2962178
• Log P: 2.4595215
• Molar Refractivity: 101.8925 cm^3
• Polarizability: 39.94392 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.49
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6