N-benzyl-N-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase ID: 840873
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-10-11-21(28-16)19-13-20(24-23-19)22(27)26-12-6-9-18(15-26)25(2)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,23,24)
• InChIKey: ZDZRAMXQPPSKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.402809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05440759
• LogD (pH = 7.4): 1.6175647
• Log P: 2.3321884
• Molar Refractivity: 110.6424 cm^3
• Polarizability: 42.854813 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -4.63
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5