N-(2-fluorophenyl)-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 689616
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-29-17-20-14-19(9-11-23(20)30-2)16-27-13-5-6-18(15-27)10-12-24(28)26-22-8-4-3-7-21(22)25/h3-4,7-9,11,14,18H,5-6,10,12-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: UTDQFMKYPUNXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-fluorophenyl)-3-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0850666
• LogD (pH = 7.4): 2.8286736
• Log P: 3.9939864
• Molar Refractivity: 118.6057 cm^3
• Polarizability: 45.027985 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.04
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7