1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenoxybenzoyl)piperidine

• ChemBase ID: 597505
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-2-27-17-19(15-25-27)16-26-14-6-7-21(18-26)24(28)20-10-12-23(13-11-20)29-22-8-4-3-5-9-22/h3-5,8-13,15,17,21H,2,6-7,14,16,18H2,1H3
• InChIKey: XCJAMFWAOITVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(4-phenoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-3-(4-phenoxybenzoyl)piperidine
• Synonyms: {1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.602541
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1509018
• LogD (pH = 7.4): 3.804728
• Log P: 4.182855
• Molar Refractivity: 126.5385 cm^3
• Polarizability: 44.407074 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.88
• LOG S: -4.26
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6