1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 861657
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccco1)NCC1CCCO1
• InChI: InChI=1S/C21H31N3O4/c25-20(22-15-18-3-1-13-27-18)16-5-9-23(10-6-16)17-7-11-24(12-8-17)21(26)19-4-2-14-28-19/h2,4,14,16-18H,1,3,5-13,15H2,(H,22,25)
• InChIKey: VGYGUTAASKAPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(2-furoyl)-N-(tetrahydrofuran-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.849002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0002272
• LogD (pH = 7.4): -1.4798505
• Log P: 0.26672414
• Molar Refractivity: 106.1273 cm^3
• Polarizability: 40.778156 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.55
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5