3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 633862
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: C(=O)(N1CCN(CC2(CCNC2)O)CC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)CC1(O)CCNC1
• InChI: InChI=1S/C14H21N3O3/c18-13(12-2-1-9-20-12)17-7-5-16(6-8-17)11-14(19)3-4-15-10-14/h1-2,9,15,19H,3-8,10-11H2
• InChIKey: BYDFNTCBZBTDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}pyrrolidin-3-ol
• Synonyms: 3-{[4-(2-furoyl)piperazin-1-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.577193
• LogD (pH = 7.4): -3.9488425
• Log P: -1.0039303
• Molar Refractivity: 74.8437 cm^3
• Polarizability: 28.857857 Å^3
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.016057
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.56
• LOG S: -2.07
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2