1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 691415
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C24H25FN4O2/c25-22-14-19(10-11-21(22)18-6-2-1-3-7-18)24(31)20-8-4-12-28(15-20)23(30)9-5-13-29-17-26-16-27-29/h1-3,6-7,10-11,14,16-17,20H,4-5,8-9,12-13,15H2
• InChIKey: WFEZDFHCYGGJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: (2-fluoro-4-biphenylyl){1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.222635
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1315923
• LogD (pH = 7.4): 3.1318343
• Log P: 3.1318374
• Molar Refractivity: 128.6877 cm^3
• Polarizability: 45.393654 Å^3
• Polar Surface Area: 68.09 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: 3.8
• LOG S: -4.75
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7