1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpiperidine-3-carboxamide

• ChemBase ID: 317769
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(11-15-9-16(13-24-2)20-19-15)18(23)14-5-3-7-22(10-14)12-17-6-4-8-25-17/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3,(H,19,20)
• InChIKey: SYHLEGSVKVANOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpiperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1782086
• LogD (pH = 7.4): -0.43963775
• Log P: 0.7502237
• Molar Refractivity: 96.0575 cm^3
• Polarizability: 36.562878 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.17
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7