1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(3-fluorophenyl)propan-1-one

• ChemBase ID: 633438
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27FN2O/c1-16-8-10-20(13-17(16)2)24-21-7-4-12-25(15-21)22(26)11-9-18-5-3-6-19(23)14-18/h3,5-6,8,10,13-14,21,24H,4,7,9,11-12,15H2,1-2H3
• InChIKey: KBEJOLYJWTTYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4569187
• LogD (pH = 7.4): 4.603352
• Log P: 4.6055803
• Molar Refractivity: 105.375 cm^3
• Polarizability: 39.451023 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.55
• LOG S: -6.02
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5