1-(4-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase ID: 332910
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H21FN2O2/c1-14(24)15-7-9-16(10-8-15)20(25)23-11-3-6-19(13-23)22-18-5-2-4-17(21)12-18/h2,4-5,7-10,12,19,22H,3,6,11,13H2,1H3
• InChIKey: SVSVQKWGXLPXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}phenyl)ethanone
• Synonyms: 1-[4-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.864872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.703354
• LogD (pH = 7.4): 2.7115457
• Log P: 2.7116513
• Molar Refractivity: 97.043 cm^3
• Polarizability: 35.770676 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -4.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4