1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 406871
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29N3O3/c1-5-19-15(4)20(24-23-19)22(27)25-11-7-9-17(13-25)21(26)16-8-6-10-18(12-16)28-14(2)3/h6,8,10,12,14,17H,5,7,9,11,13H2,1-4H3,(H,23,24)
• InChIKey: GKPHJLFMNQFGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(3-isopropoxybenzoyl)piperidine
• Synonyms: {1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.439606
• LogD (pH = 7.4): 3.4396975
• Log P: 3.4397197
• Molar Refractivity: 110.4299 cm^3
• Polarizability: 41.516415 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -5.38
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4