N-(3-carbamoyl-4-fluorophenyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 715613
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: C(=O)(N1CCC(Cn2c(ncc2)C)CC1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H22FN5O2/c1-12-21-6-9-24(12)11-13-4-7-23(8-5-13)18(26)22-14-2-3-16(19)15(10-14)17(20)25/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: NJGAATCNJTZFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoyl-4-fluorophenyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-carbamoyl-4-fluorophenyl)-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.428674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19580011
• LogD (pH = 7.4): 0.5725672
• Log P: 0.816859
• Molar Refractivity: 97.3171 cm^3
• Polarizability: 35.49005 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.2
• LOG S: -3.3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4