N-[(4-fluorophenyl)methyl]-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 494894
• Molecular Formular: C25H28FN3O2
• Molecular Mass: 421.5071232
• Monoisotopic Mass: 421.21655537
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28FN3O2/c26-21-8-5-19(6-9-21)16-28-24(30)10-7-18-11-13-29(14-12-18)25(31)15-20-17-27-23-4-2-1-3-22(20)23/h1-6,8-9,17-18,27H,7,10-16H2,(H,28,30)
• InChIKey: WKSBFADIGJRHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.873355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.340355
• LogD (pH = 7.4): 3.340355
• Log P: 3.340355
• Molar Refractivity: 119.1736 cm^3
• Polarizability: 46.712265 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.63
• LOG S: -5.87
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7