2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 420332
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)28-20-9-5-7-18(12-20)22(27)19-8-6-10-24(13-19)21(26)14-25-17(4)11-16(3)23-25/h5,7,9,11-12,15,19H,6,8,10,13-14H2,1-4H3
• InChIKey: LLULZOSOUFKNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.246191
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4468818
• LogD (pH = 7.4): 2.4493673
• Log P: 2.449399
• Molar Refractivity: 120.0784 cm^3
• Polarizability: 41.721542 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -4.71
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5