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

• ChemBase ID: 536454
• Molecular Formular: C25H33FN2O3
• Molecular Mass: 428.5395232
• Monoisotopic Mass: 428.24752115
• SMILES: c1(c(ccc(c1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C25H33FN2O3/c1-30-18-22-15-21(5-9-24(22)31-2)17-28-13-11-19(12-14-28)6-10-25(29)27-16-20-3-7-23(26)8-4-20/h3-5,7-9,15,19H,6,10-14,16-18H2,1-2H3,(H,27,29)
• InChIKey: QTEMUDNXLBXWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5855966
• LogD (pH = 7.4): 2.2857509
• Log P: 3.6229374
• Molar Refractivity: 121.7369 cm^3
• Polarizability: 46.875843 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -4.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8