N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 818051
• Molecular Formular: C25H30FN3O
• Molecular Mass: 407.5236032
• Monoisotopic Mass: 407.23729082
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H30FN3O/c1-28-17-21(23-4-2-3-5-24(23)28)18-29-14-12-19(13-15-29)8-11-25(30)27-16-20-6-9-22(26)10-7-20/h2-7,9-10,17,19H,8,11-16,18H2,1H3,(H,27,30)
• InChIKey: IPHCZIJMSOALJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{1-[(1-methylindol-3-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[(1-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80503887
• LogD (pH = 7.4): 1.9512964
• Log P: 4.22727
• Molar Refractivity: 119.6898 cm^3
• Polarizability: 46.967823 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -5.79
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7