N-(furan-2-ylmethyl)-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 330705
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)NCc1ccco1
• InChI: InChI=1S/C20H23N5O2/c26-20(23-13-18-4-2-12-27-18)25-10-1-3-17(15-25)19-22-9-11-24(19)14-16-5-7-21-8-6-16/h2,4-9,11-12,17H,1,3,10,13-15H2,(H,23,26)
• InChIKey: FYOZNXYMTSXAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(2-furylmethyl)-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.342155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33694512
• LogD (pH = 7.4): 1.2209152
• Log P: 1.2525952
• Molar Refractivity: 101.2263 cm^3
• Polarizability: 38.571476 Å^3
• Polar Surface Area: 76.19 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: 0.89
• LOG S: -1.32
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5