3-(4-tert-butylbenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 680656
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H31N3O/c1-16-19(13-23-24(16)5)15-25-12-6-7-18(14-25)21(26)17-8-10-20(11-9-17)22(2,3)4/h8-11,13,18H,6-7,12,14-15H2,1-5H3
• InChIKey: ZOWGFFSQKOPOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(4-tert-butylbenzoyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• Synonyms: (4-tert-butylphenyl){1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.599062
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.668051
• LogD (pH = 7.4): 3.423446
• Log P: 4.0703773
• Molar Refractivity: 119.3647 cm^3
• Polarizability: 41.292946 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.29
• LOG S: -4.43
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5