N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 393633
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2CN(Cc3occc3)CCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H28N4O3/c1-16-6-7-18(12-20(16)26-10-8-23-22(26)28)21(27)24-13-17-4-2-9-25(14-17)15-19-5-3-11-29-19/h3,5-7,11-12,17H,2,4,8-10,13-15H2,1H3,(H,23,28)(H,24,27)
• InChIKey: KGPAZGDHSKMUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0598717
• LogD (pH = 7.4): 0.7090724
• Log P: 1.6950489
• Molar Refractivity: 111.8314 cm^3
• Polarizability: 42.209152 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -3.04
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 6