1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase ID: 525026
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cn(nc1C)C)F
• InChI: InChI=1S/C19H24FN3O2/c1-13-15(10-22(2)21-13)12-23-8-4-5-14(11-23)19(24)17-9-16(20)6-7-18(17)25-3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: GBBWOFXNIPLQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• Synonyms: {1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763466
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5218737
• LogD (pH = 7.4): 2.1278522
• Log P: 2.4421606
• Molar Refractivity: 106.8202 cm^3
• Polarizability: 36.180393 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -2.88
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4