N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 698044
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-17-4-2-12-25(15-17)19-7-5-18(6-8-19)14-23-22(27)21-10-9-20(28-21)16-26-13-3-11-24-26/h3,5-11,13,17H,2,4,12,14-16H2,1H3,(H,23,27)
• InChIKey: PVXDOLNLJGUPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[4-(3-methylpiperidin-1-yl)benzyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8982432
• LogD (pH = 7.4): 3.2218237
• Log P: 3.227999
• Molar Refractivity: 121.4723 cm^3
• Polarizability: 41.08914 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: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.54
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6