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

• ChemBase ID: 622715
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1n(c2c(c1CNC(=O)C1CN(Cc3occc3)CCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-2-25-20-10-4-3-9-18(20)19(23-25)13-22-21(26)16-7-5-11-24(14-16)15-17-8-6-12-27-17/h3-4,6,8-10,12,16H,2,5,7,11,13-15H2,1H3,(H,22,26)
• InChIKey: XGZOYRPAYZDFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.971588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6637341
• LogD (pH = 7.4): 1.0834723
• Log P: 2.2301316
• Molar Refractivity: 116.0085 cm^3
• Polarizability: 41.43701 Å^3
• Polar Surface Area: 63.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.81
• Polar Surface Area: 63.3 Å^2