5-tert-butyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 546780
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CCCCC1c1ccccn1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)18-14(12-17(25-18)19(21)24)13-23-11-7-5-9-16(23)15-8-4-6-10-22-15/h4,6,8,10,12,16H,5,7,9,11,13H2,1-3H3,(H2,21,24)
• InChIKey: KVMXYAWXCUJLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5035152
• LogD (pH = 7.4): 2.8155808
• Log P: 2.941182
• Molar Refractivity: 98.4342 cm^3
• Polarizability: 37.854958 Å^3
• Polar Surface Area: 72.36 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: 2.06
• LOG S: -2.15
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5