1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 661927
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C23H24N4O3/c28-22(12-14-27-17-24-16-25-27)26-13-4-5-19(15-26)23(29)18-8-10-21(11-9-18)30-20-6-2-1-3-7-20/h1-3,6-11,16-17,19H,4-5,12-15H2
• InChIKey: XPHDCABCOCELDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (4-phenoxyphenyl){1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.502447
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5532932
• LogD (pH = 7.4): 2.553533
• Log P: 2.5535362
• Molar Refractivity: 124.8209 cm^3
• Polarizability: 43.28447 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.68
• LOG S: -3.42
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7