N-[(4-fluorophenyl)methyl]-3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]aniline

• ChemBase ID: 550398
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: N1(C(=O)c2cc(NCc3ccc(F)cc3)ccc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C23H25FN4O/c24-21-8-6-18(7-9-21)14-26-22-5-1-4-20(13-22)23(29)28-11-2-3-19(16-28)15-27-12-10-25-17-27/h1,4-10,12-13,17,19,26H,2-3,11,14-16H2
• InChIKey: NCOCIYKMRUUWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]aniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]aniline
• Synonyms: (4-fluorobenzyl)(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}phenyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.494034
• LogD (pH = 7.4): 2.9600365
• Log P: 3.0284374
• Molar Refractivity: 114.0443 cm^3
• Polarizability: 42.114105 Å^3
• Polar Surface Area: 50.16 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: 3.12
• LOG S: -4.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6