3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one

• ChemBase ID: 489361
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCCC(C1)Nc1ccccc1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-22-25-20-12-6-7-13-21(20)27(22)16-14-23(28)26-15-8-11-19(17-26)24-18-9-4-3-5-10-18/h3-7,9-10,12-13,19,24H,2,8,11,14-17H2,1H3
• InChIKey: AMQUMGXPUYIIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethyl-1,3-benzodiazol-1-yl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.754318
• LogD (pH = 7.4): 3.383649
• Log P: 3.4022498
• Molar Refractivity: 112.8264 cm^3
• Polarizability: 44.228367 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: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -5.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5