2-{4-[1-(furan-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 516810
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2occc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22N4O2/c23-17(16-3-1-12-24-16)22-11-6-15(13-22)14-4-9-21(10-5-14)18-19-7-2-8-20-18/h1-3,7-8,12,14-15H,4-6,9-11,13H2
• InChIKey: VACPVIFVHCGUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(furan-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[1-(furan-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{4-[1-(2-furoyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7210904
• LogD (pH = 7.4): 1.723314
• Log P: 1.7233425
• Molar Refractivity: 92.1166 cm^3
• Polarizability: 34.115875 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -4.63
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3