3-(3-fluoro-4-phenylbenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 398833
• Molecular Formular: C24H26FN3O
• Molecular Mass: 391.4811432
• Monoisotopic Mass: 391.20599069
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C24H26FN3O/c25-23-17-20(10-11-22(23)19-7-2-1-3-8-19)24(29)21-9-4-13-27(18-21)14-6-16-28-15-5-12-26-28/h1-3,5,7-8,10-12,15,17,21H,4,6,9,13-14,16,18H2
• InChIKey: MTIXMOUMWMVFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-phenylbenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-phenylbenzoyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: (2-fluoro-4-biphenylyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.327356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2505002
• LogD (pH = 7.4): 2.965167
• Log P: 4.2528944
• Molar Refractivity: 125.2435 cm^3
• Polarizability: 44.68746 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.87
• LOG S: -5.17
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7