1-(oxane-4-carbonyl)-3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 566719
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C24H27NO3/c26-23(20-10-8-19(9-11-20)18-5-2-1-3-6-18)22-7-4-14-25(17-22)24(27)21-12-15-28-16-13-21/h1-3,5-6,8-11,21-22H,4,7,12-17H2
• InChIKey: BDNUKWSHJHUQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 1-(oxane-4-carbonyl)-3-(4-phenylbenzoyl)piperidine
• Synonyms: 4-biphenylyl[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.387278
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4685514
• LogD (pH = 7.4): 3.468552
• Log P: 3.468552
• Molar Refractivity: 110.1912 cm^3
• Polarizability: 43.88999 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -3.98
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4