3-(3-chlorobenzoyl)-1-(furan-3-carbonyl)piperidine

• ChemBase ID: 441488
• Molecular Formular: C17H16ClNO3
• Molecular Mass: 317.76684
• Monoisotopic Mass: 317.08187106
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C17H16ClNO3/c18-15-5-1-3-12(9-15)16(20)13-4-2-7-19(10-13)17(21)14-6-8-22-11-14/h1,3,5-6,8-9,11,13H,2,4,7,10H2
• InChIKey: BRIVAYAPIMMPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-(furan-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-(furan-3-carbonyl)piperidine
• Synonyms: (3-chlorophenyl)[1-(3-furoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24008
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9987855
• LogD (pH = 7.4): 2.9987855
• Log P: 2.9987855
• Molar Refractivity: 84.293 cm^3
• Polarizability: 31.900219 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -3.44
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3