N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide

• ChemBase ID: 405738
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C18H26N4O2/c1-20(2)18(23)17-8-7-16(24-17)14-21-11-4-3-6-15(21)9-13-22-12-5-10-19-22/h5,7-8,10,12,15H,3-4,6,9,11,13-14H2,1-2H3
• InChIKey: YDMULKFKMLXQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• Synonyms: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2753263
• LogD (pH = 7.4): 0.4985571
• Log P: 1.3925567
• Molar Refractivity: 105.4109 cm^3
• Polarizability: 35.57286 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.58
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6