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

• ChemBase ID: 842364
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)CCC(=O)Nc2ccccc2F)nc2c1cccc2
• InChI: InChI=1S/C24H29FN4O/c1-2-29-22-12-6-5-11-21(22)26-23(29)17-28-15-7-8-18(16-28)13-14-24(30)27-20-10-4-3-9-19(20)25/h3-6,9-12,18H,2,7-8,13-17H2,1H3,(H,27,30)
• InChIKey: KAXVIWIHYNLNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0030992
• LogD (pH = 7.4): 3.7156448
• Log P: 4.21579
• Molar Refractivity: 118.4582 cm^3
• Polarizability: 46.061554 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -5.56
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6