1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 547191
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)CCn2nccc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H25N3O3/c28-23(13-17-27-16-5-14-25-27)26-15-4-6-20(18-26)24(29)19-9-11-22(12-10-19)30-21-7-2-1-3-8-21/h1-3,5,7-12,14,16,20H,4,6,13,15,17-18H2
• InChIKey: VNPRUYYYGQMBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (4-phenoxyphenyl){1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502447
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2399209
• LogD (pH = 7.4): 3.2400541
• Log P: 3.2400558
• Molar Refractivity: 125.6468 cm^3
• Polarizability: 44.161655 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: 5
• H Donor: 0
• Log P: 4.2
• LOG S: -4.33
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7