1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 318478
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)26-17-8-4-6-15(12-17)19(24)16-7-5-11-23(13-16)20(25)18-9-10-21-22(18)3/h4,6,8-10,12,14,16H,5,7,11,13H2,1-3H3
• InChIKey: RFKOEHPVPBJEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(2-methylpyrazole-3-carbonyl)piperidine
• Synonyms: (3-isopropoxyphenyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.241894
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2180533
• LogD (pH = 7.4): 2.2180681
• Log P: 2.2180684
• Molar Refractivity: 111.3863 cm^3
• Polarizability: 37.915096 Å^3
• Polar Surface Area: 64.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -4.14
• Polar Surface Area: 64.43 Å^2