N-(1-cycloheptylpiperidin-3-yl)-2-methylfuran-3-carboxamide

• ChemBase ID: 540716
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H28N2O2/c1-14-17(10-12-22-14)18(21)19-15-7-6-11-20(13-15)16-8-4-2-3-5-9-16/h10,12,15-16H,2-9,11,13H2,1H3,(H,19,21)
• InChIKey: UOXZTBDUOBYZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-methylfuran-3-carboxamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.581462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16987334
• LogD (pH = 7.4): 1.3250829
• Log P: 3.1154172
• Molar Refractivity: 88.5417 cm^3
• Polarizability: 33.961643 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -3.59
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3