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

• ChemBase ID: 327502
• Molecular Formular: C25H30FN3O
• Molecular Mass: 407.5236032
• Monoisotopic Mass: 407.23729082
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H30FN3O/c1-17-14-20(26)10-11-22(17)28-25(30)12-9-19-6-5-13-29(15-19)16-24-18(2)21-7-3-4-8-23(21)27-24/h3-4,7-8,10-11,14,19,27H,5-6,9,12-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: XZFPNGCMNKBQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1495337
• LogD (pH = 7.4): 3.7680676
• Log P: 5.321487
• Molar Refractivity: 121.6218 cm^3
• Polarizability: 46.88439 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.84
• LOG S: -6.36
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6