3-(4-tert-butylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 648640
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H33N3O/c1-17(2)26-15-18(13-24-26)14-25-12-6-7-20(16-25)22(27)19-8-10-21(11-9-19)23(3,4)5/h8-11,13,15,17,20H,6-7,12,14,16H2,1-5H3
• InChIKey: GOMVIPVQOMUEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(4-tert-butylbenzoyl)-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine
• Synonyms: (4-tert-butylphenyl){1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.599064
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5667868
• LogD (pH = 7.4): 4.2378135
• Log P: 4.644199
• Molar Refractivity: 123.3824 cm^3
• Polarizability: 43.21812 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -4.7
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5