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

• ChemBase ID: 624673
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29N3O3/c1-4-12-25-20(10-11-23-25)22(27)24-13-6-8-18(15-24)21(26)17-7-5-9-19(14-17)28-16(2)3/h5,7,9-11,14,16,18H,4,6,8,12-13,15H2,1-3H3
• InChIKey: ABNGEZQZLKGLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.241894
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0973847
• LogD (pH = 7.4): 3.0973985
• Log P: 3.0973988
• Molar Refractivity: 120.6589 cm^3
• Polarizability: 41.592167 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.9
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7