N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 491941
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1n(cc(c1)CCC(=O)NCC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O2/c1-21-12-16(11-20-21)6-7-18(23)19-10-15-4-2-8-22(13-15)14-17-5-3-9-24-17/h3,5,9,11-12,15H,2,4,6-8,10,13-14H2,1H3,(H,19,23)
• InChIKey: XNLLVHNFGDFNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5544767
• LogD (pH = 7.4): 0.2132812
• Log P: 1.2138397
• Molar Refractivity: 104.7627 cm^3
• Polarizability: 35.778893 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.99
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7