1-[(3-chloro-2,6-difluorophenyl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 720164
• Molecular Formular: C17H18ClF2N3O
• Molecular Mass: 353.7941264
• Monoisotopic Mass: 353.11064633
• SMILES: c1(C(=O)C2CN(Cc3c(c(ccc3F)Cl)F)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC(C1)C(=O)c1nccn1C)F)Cl
• InChI: InChI=1S/C17H18ClF2N3O/c1-22-8-6-21-17(22)16(24)11-3-2-7-23(9-11)10-12-14(19)5-4-13(18)15(12)20/h4-6,8,11H,2-3,7,9-10H2,1H3
• InChIKey: AYZWIZCVXPUXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-2,6-difluorophenyl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(3-chloro-2,6-difluorophenyl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: [1-(3-chloro-2,6-difluorobenzyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794311
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6655836
• LogD (pH = 7.4): 3.2541037
• Log P: 3.2700992
• Molar Refractivity: 89.212 cm^3
• Polarizability: 33.56969 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -2.98
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4