N-cyclopropyl-3-{1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 836137
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C22H28FN3O2/c1-14-18(19-11-16(23)5-8-20(19)24-14)12-22(28)26-10-2-3-15(13-26)4-9-21(27)25-17-6-7-17/h5,8,11,15,17,24H,2-4,6-7,9-10,12-13H2,1H3,(H,25,27)
• InChIKey: NPFQVJHSHPJNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.720146
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.358961
• LogD (pH = 7.4): 2.3589613
• Log P: 2.3589613
• Molar Refractivity: 106.8449 cm^3
• Polarizability: 41.840508 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: 3.57
• LOG S: -5.37
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6