N-[(2-fluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 529262
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H26FN3O2/c25-21-6-2-1-5-20(21)15-27-23(29)10-7-17-4-3-13-28(16-17)24(30)19-9-8-18-11-12-26-22(18)14-19/h1-2,5-6,8-9,11-12,14,17,26H,3-4,7,10,13,15-16H2,(H,27,29)
• InChIKey: XADPWBXNOUFEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(1H-indol-6-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647001
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.438143
• LogD (pH = 7.4): 3.4381433
• Log P: 3.4381433
• Molar Refractivity: 115.0452 cm^3
• Polarizability: 44.6578 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -5.86
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6