1-[bis(4-fluorophenyl)methyl]-4-[(2R)-pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 515610
• Molecular Formular: C22H25F2N3O
• Molecular Mass: 385.4502064
• Monoisotopic Mass: 385.19656888
• SMILES: C(=O)(N1CCN(C(c2ccc(cc2)F)c2ccc(cc2)F)CC1)[C@@H]1NCCC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C22H25F2N3O/c23-18-7-3-16(4-8-18)21(17-5-9-19(24)10-6-17)26-12-14-27(15-13-26)22(28)20-2-1-11-25-20/h3-10,20-21,25H,1-2,11-15H2/t20-/m1/s1
• InChIKey: ULVWEFZNXKUALN-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-fluorophenyl)methyl]-4-[(2R)-pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-[bis(4-fluorophenyl)methyl]-4-[(2R)-pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-[bis(4-fluorophenyl)methyl]-4-D-prolylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4627968
• LogD (pH = 7.4): 0.8167673
• Log P: 3.1845047
• Molar Refractivity: 105.0582 cm^3
• Polarizability: 40.44994 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.12
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4