N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 778633
• Molecular Formular: C20H25FN2O3
• Molecular Mass: 360.4225032
• Monoisotopic Mass: 360.18492089
• SMILES: c1(oc(cc1)CO)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H25FN2O3/c21-18-5-1-2-6-19(18)22-20(25)10-7-15-4-3-11-23(12-15)13-16-8-9-17(14-24)26-16/h1-2,5-6,8-9,15,24H,3-4,7,10-14H2,(H,22,25)
• InChIKey: KBTWQXIBHAMNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.966879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2508333
• LogD (pH = 7.4): 1.5193967
• Log P: 2.4887788
• Molar Refractivity: 99.6597 cm^3
• Polarizability: 37.488556 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.75
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7