4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 679296
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H23FN2O2/c22-18-5-3-16(4-6-18)17-9-13-24(14-10-17)21(25)20-8-7-19(26-20)15-23-11-1-2-12-23/h3-9H,1-2,10-15H2
• InChIKey: YXRITONFBIMCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,6-dihydro-2H-pyridine
• Synonyms: 4-(4-fluorophenyl)-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.532513
• LogD (pH = 7.4): 2.2823334
• Log P: 2.9016328
• Molar Refractivity: 100.9799 cm^3
• Polarizability: 37.595985 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.17
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4