1-(1-benzyl-1H-pyrazole-4-carbonyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase ID: 364024
• Molecular Formular: C24H24FN3O3
• Molecular Mass: 421.4640632
• Monoisotopic Mass: 421.18016986
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1)F
• InChI: InChI=1S/C24H24FN3O3/c1-31-22-10-9-20(25)12-21(22)23(29)18-8-5-11-27(15-18)24(30)19-13-26-28(16-19)14-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,16,18H,5,8,11,14-15H2,1H3
• InChIKey: LETIGSQVNGVBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazole-4-carbonyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(1-benzylpyrazole-4-carbonyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine
• Synonyms: {1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65891
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3918476
• LogD (pH = 7.4): 3.391859
• Log P: 3.3918593
• Molar Refractivity: 127.1704 cm^3
• Polarizability: 43.495274 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -5.24
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5