2-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 454374
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22N2O2/c22-19(21-12-15-5-1-2-6-16(15)13-21)17-7-3-9-20(11-17)14-18-8-4-10-23-18/h1-2,4-6,8,10,17H,3,7,9,11-14H2
• InChIKey: YAICVYWIZCXBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1,3-dihydroisoindole
• Synonyms: 2-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.61550075
• LogD (pH = 7.4): 1.1210932
• Log P: 2.3200173
• Molar Refractivity: 90.0023 cm^3
• Polarizability: 34.6271 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.51
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3