3-(1H-1,3-benzodiazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 588327
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n1cn(c2c1cccc2)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H25FN4O/c23-19-8-2-1-6-17(19)14-26-12-5-7-18(15-26)25-22(28)11-13-27-16-24-20-9-3-4-10-21(20)27/h1-4,6,8-10,16,18H,5,7,11-15H2,(H,25,28)
• InChIKey: ULJSMZXAALPCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0530405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8881332
• LogD (pH = 7.4): 2.7171266
• Log P: 2.9662936
• Molar Refractivity: 107.4274 cm^3
• Polarizability: 42.465416 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -4.04
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6