1-(furan-2-ylmethyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 859842
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H22N4O2/c1-12-8-14(19-18-12)9-17-16(21)13-4-2-6-20(10-13)11-15-5-3-7-22-15/h3,5,7-8,13H,2,4,6,9-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: QICRFVJBUGVMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.684239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9763058
• LogD (pH = 7.4): -0.23198244
• Log P: 0.9303311
• Molar Refractivity: 84.8659 cm^3
• Polarizability: 32.103825 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -1.91
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5