N-cyclopropyl-3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide

• ChemBase ID: 746325
• Molecular Formular: C23H34FN3O
• Molecular Mass: 387.5339632
• Monoisotopic Mass: 387.26859094
• SMILES: N1(C2CCN(c3c(cc(cc3)F)C)CC2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C23H34FN3O/c1-17-15-19(24)5-8-22(17)26-13-10-21(11-14-26)27-12-2-3-18(16-27)4-9-23(28)25-20-6-7-20/h5,8,15,18,20-21H,2-4,6-7,9-14,16H2,1H3,(H,25,28)
• InChIKey: BQOPSGFXNRIFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-[1'-(4-fluoro-2-methylphenyl)-1,4'-bipiperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.064325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0033331623
• LogD (pH = 7.4): 1.1454966
• Log P: 3.4307516
• Molar Refractivity: 112.6064 cm^3
• Polarizability: 42.89733 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -5.57
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6