1-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 577207
• Molecular Formular: C24H30FN3O
• Molecular Mass: 395.5129032
• Monoisotopic Mass: 395.23729082
• SMILES: C(=O)(N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C24H30FN3O/c1-18-5-3-7-23(19(18)2)24(29)28-12-4-6-22(17-28)27-15-13-26(14-16-27)21-10-8-20(25)9-11-21/h3,5,7-11,22H,4,6,12-17H2,1-2H3
• InChIKey: PVTCODUITAJRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[1-(2,3-dimethylbenzoyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6635177
• LogD (pH = 7.4): 4.304328
• Log P: 4.663232
• Molar Refractivity: 117.0075 cm^3
• Polarizability: 43.715973 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.93
• LOG S: -5.03
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3