1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 498256
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H25FN4O/c1-16-24-20-6-2-3-7-21(20)27(16)14-12-22(28)26-13-4-5-19(15-26)25-18-10-8-17(23)9-11-18/h2-3,6-11,19,25H,4-5,12-15H2,1H3
• InChIKey: FMXDQEZJAGEBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: N-(4-fluorophenyl)-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1045423
• LogD (pH = 7.4): 2.8199801
• Log P: 2.844416
• Molar Refractivity: 108.4159 cm^3
• Polarizability: 42.00063 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.62
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5